3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide

C25H21NO3 — CID 3790128

IUPAC3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C25H21NO3/c1-16(2)17-10-12-21(13-11-17)26-24(27)20-8-5-7-18(14-20)22-15-19-6-3-4-9-23(19)29-25(22)28/h3-16H,1-2H3,(H,26,27)
InChIKeyHMPQQBSPFTVCGV-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.84
Rot. Bonds4

About 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide

3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 3790128) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
PubChem CID3790128
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C25H21NO3/c1-16(2)17-10-12-21(13-11-17)26-24(27)20-8-5-7-18(14-20)22-15-19-6-3-4-9-23(19)29-25(22)28/h3-16H,1-2H3,(H,26,27)
InChIKeyHMPQQBSPFTVCGV-UHFFFAOYSA-N
XLogP5.84
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide (CID 3790128) is 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is HMPQQBSPFTVCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-16(2)17-10-12-21(13-11-17)26-24(27)20-8-5-7-18(14-20)22-15-19-6-3-4-9-23(19)29-25(22)28/h3-16H,1-2H3,(H,26,27).
What are the key properties of 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide?
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 383.45 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 3790128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).