4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid

C22H21ClN2O4 — CID 15959214

IUPAC4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid
SMILESCCCCC12CC1(C(=O)Nc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O4/c1-2-3-10-21-12-22(21,20(29)25-17-9-6-14(23)11-16(17)21)19(28)24-15-7-4-13(5-8-15)18(26)27/h4-9,11H,2-3,10,12H2,1H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyWTKWKSURDRXGQX-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.45
Rot. Bonds6

About 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid

4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid (PubChem CID 15959214) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid
PubChem CID15959214
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid
SMILESCCCCC12CC1(C(=O)Nc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O4/c1-2-3-10-21-12-22(21,20(29)25-17-9-6-14(23)11-16(17)21)19(28)24-15-7-4-13(5-8-15)18(26)27/h4-9,11H,2-3,10,12H2,1H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyWTKWKSURDRXGQX-UHFFFAOYSA-N
XLogP4.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
CID 15959210
7b-butyl-N-(4-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
CID 15959211
2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopropane]-6-carboxylic acid
CID 56592835
4-[(2-{[(4-Chlorophenyl)acetyl]amino}benzoyl)amino]benzoic acid
CID 1331432
4-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoic acid
CID 44399439
5-Chloro-2-({[4-(propanoylamino)phenyl]carbonyl}amino)benzoic acid
CID 888716
2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 56591600
2-(3-Chloro-4-fluoro-phenyl)-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid
CID 58476225
2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 66587554
2-(3-Chloro-4-fluorophenyl)-4,4-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 66587736
3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1H-quinoline-6-carboxylic acid
CID 69857884
(3Z)-3-[(3-chloro-4-fluorophenyl)methylidene]-2,4-dioxo-1H-quinoline-6-carboxylic acid
CID 69858147

Frequently Asked Questions

What is the IUPAC name of 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid (CID 15959214) is 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid is CCCCC12CC1(C(=O)Nc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid?
The InChIKey is WTKWKSURDRXGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-2-3-10-21-12-22(21,20(29)25-17-9-6-14(23)11-16(17)21)19(28)24-15-7-4-13(5-8-15)18(26)27/h4-9,11H,2-3,10,12H2,1H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid?
4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid has a molecular weight of 412.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]benzoic acid is sourced from PubChem (CID 15959214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).