2-[1-butyl-8-chloranyl-5-(3-hydroxyphenyl)-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]ethanoic acid

Systemtic Name: 2-[1-butyl-8-chloranyl-5-(3-hydroxyphenyl)-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]ethanoic acid Openeye Name: 2-[1-butyl-8-chloro-5-(3-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]acetic acid CAS Name: 2-[1-butyl-8-chloro-5-(3-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]acetic acid IUPAC Name: 2-[1-butyl-8-chloro-5-(3-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]acetic acid Traditional Name: 2-[1-butyl-8-chloro-5-(3-hydroxyphenyl)-2-keto-3H-1,4-benzodiazepin-3-yl]acetic acid Formula: C21H21ClN2O4 MolecularWeight: 400.85544

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C=CC(=C2)Cl)C(=NC(C1=O)CC(=O)O)C3=CC(=CC=C3)O

Isomeric SMILES

CCCCN1C2=C(C=CC(=C2)Cl)C(=NC(C1=O)CC(=O)O)C3=CC(=CC=C3)O

InChI

InChI=1S/C21H21ClN2O4/c1-2-3-9-24-18-11-14(22)7-8-16(18)20(13-5-4-6-15(25)10-13)23-17(21(24)28)12-19(26)27/h4-8,10-11,17,25H,2-3,9,12H2,1H3,(H,26,27)