4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid

C23H18ClN3O4 — CID 58125265

IUPAC4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2nc(Nc3ccc(Cl)cc3)oc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18ClN3O4/c1-13(14-5-7-15(8-6-14)22(29)30)25-21(28)18-3-2-4-19-20(18)31-23(27-19)26-17-11-9-16(24)10-12-17/h2-13H,1H3,(H,25,28)(H,26,27)(H,29,30)/t13-/m0/s1
InChIKeyZQTLCTYRXRZLJI-ZDUSSCGKSA-N
MW435.87 g/mol
LogP5.41
Rot. Bonds6

About 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58125265) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58125265
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2nc(Nc3ccc(Cl)cc3)oc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18ClN3O4/c1-13(14-5-7-15(8-6-14)22(29)30)25-21(28)18-3-2-4-19-20(18)31-23(27-19)26-17-11-9-16(24)10-12-17/h2-13H,1H3,(H,25,28)(H,26,27)(H,29,30)/t13-/m0/s1
InChIKeyZQTLCTYRXRZLJI-ZDUSSCGKSA-N
XLogP5.41
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 100794958
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dimethylbenzamide
CID 8751575
N-[1-(4-acetylphenyl)ethyl]-2-chlorobenzamide
CID 123643461
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
5-(4-chloroanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232823
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242814
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid (CID 58125265) is 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2nc(Nc3ccc(Cl)cc3)oc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is ZQTLCTYRXRZLJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-13(14-5-7-15(8-6-14)22(29)30)25-21(28)18-3-2-4-19-20(18)31-23(27-19)26-17-11-9-16(24)10-12-17/h2-13H,1H3,(H,25,28)(H,26,27)(H,29,30)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 435.87 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-(4-chloroanilino)-1,3-benzoxazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58125265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).