3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide

C23H14F3NO3 — CID 4519459

IUPAC3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C23H14F3NO3/c24-23(25,26)18-9-2-3-10-19(18)27-21(28)16-8-5-7-14(12-16)17-13-15-6-1-4-11-20(15)30-22(17)29/h1-13H,(H,27,28)
InChIKeyJCPNTAJUKGNXDU-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.73
Rot. Bonds3

About 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide

3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 4519459) has the molecular formula C23H14F3NO3 and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID4519459
Molecular FormulaC23H14F3NO3
Molecular Weight409.36 g/mol
Exact Mass409.09
IUPAC Name3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C23H14F3NO3/c24-23(25,26)18-9-2-3-10-19(18)27-21(28)16-8-5-7-14(12-16)17-13-15-6-1-4-11-20(15)30-22(17)29/h1-13H,(H,27,28)
InChIKeyJCPNTAJUKGNXDU-UHFFFAOYSA-N
XLogP5.73
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.73
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

4-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4243574
N-(2-fluoro-4-iodophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 3617526
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4269042
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
N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 2959675
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(5-iodo-6-methyl-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
CID 17117022
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
CID 2044442
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide (CID 4519459) is 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccccc1C(F)(F)F)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JCPNTAJUKGNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO3/c24-23(25,26)18-9-2-3-10-19(18)27-21(28)16-8-5-7-14(12-16)17-13-15-6-1-4-11-20(15)30-22(17)29/h1-13H,(H,27,28).
What are the key properties of 3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide?
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 409.36 g/mol, XLogP of 5.73, 3 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-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 4519459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).