3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide

C29H19ClN2O4 — CID 3322024

IUPAC3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C29H19ClN2O4/c30-22-6-3-5-21(16-22)28(34)32-24-14-12-23(13-15-24)31-27(33)19-10-8-18(9-11-19)25-17-20-4-1-2-7-26(20)36-29(25)35/h1-17H,(H,31,33)(H,32,34)
InChIKeyCDWPYHNJEWLQEA-UHFFFAOYSA-N
MW494.93 g/mol
LogP6.62
Rot. Bonds5

About 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide

3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide (PubChem CID 3322024) has the molecular formula C29H19ClN2O4 and a molecular weight of 494.93 g/mol. Its IUPAC name is 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
PubChem CID3322024
Molecular FormulaC29H19ClN2O4
Molecular Weight494.93 g/mol
Exact Mass494.10
IUPAC Name3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C29H19ClN2O4/c30-22-6-3-5-21(16-22)28(34)32-24-14-12-23(13-15-24)31-27(33)19-10-8-18(9-11-19)25-17-20-4-1-2-7-26(20)36-29(25)35/h1-17H,(H,31,33)(H,32,34)
InChIKeyCDWPYHNJEWLQEA-UHFFFAOYSA-N
XLogP6.62
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 56.62
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

4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
CID 3365967

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide (CID 3322024) is 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide is O=C(Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide?
The InChIKey is CDWPYHNJEWLQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O4/c30-22-6-3-5-21(16-22)28(34)32-24-14-12-23(13-15-24)31-27(33)19-10-8-18(9-11-19)25-17-20-4-1-2-7-26(20)36-29(25)35/h1-17H,(H,31,33)(H,32,34).
What are the key properties of 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide?
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide has a molecular weight of 494.93 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 3322024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).