4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid

C23H15NO5 — CID 28675540

IUPAC4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C23H15NO5/c25-21(24-18-10-8-14(9-11-18)22(26)27)17-6-3-5-15(12-17)19-13-16-4-1-2-7-20(16)29-23(19)28/h1-13H,(H,24,25)(H,26,27)
InChIKeyUWACVJIHJANJTQ-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.41
Rot. Bonds4

About 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid

4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid (PubChem CID 28675540) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
PubChem CID28675540
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C23H15NO5/c25-21(24-18-10-8-14(9-11-18)22(26)27)17-6-3-5-15(12-17)19-13-16-4-1-2-7-20(16)29-23(19)28/h1-13H,(H,24,25)(H,26,27)
InChIKeyUWACVJIHJANJTQ-UHFFFAOYSA-N
XLogP4.41
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 17050042
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid (CID 28675540) is 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1.
What is the InChIKey of 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid?
The InChIKey is UWACVJIHJANJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c25-21(24-18-10-8-14(9-11-18)22(26)27)17-6-3-5-15(12-17)19-13-16-4-1-2-7-20(16)29-23(19)28/h1-13H,(H,24,25)(H,26,27).
What are the key properties of 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid?
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 28675540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).