3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide

C21H14N2O3 — CID 942378

IUPAC3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C21H14N2O3/c24-20(23-17-8-4-10-22-13-17)16-7-3-6-14(11-16)18-12-15-5-1-2-9-19(15)26-21(18)25/h1-13H,(H,23,24)
InChIKeyKNCCBDFDBNPWBA-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.11
Rot. Bonds3

About 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide

3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide (PubChem CID 942378) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide
PubChem CID942378
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C21H14N2O3/c24-20(23-17-8-4-10-22-13-17)16-7-3-6-14(11-16)18-12-15-5-1-2-9-19(15)26-21(18)25/h1-13H,(H,23,24)
InChIKeyKNCCBDFDBNPWBA-UHFFFAOYSA-N
XLogP4.11
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide?
The IUPAC name of 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide (CID 942378) is 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide?
The InChIKey is KNCCBDFDBNPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c24-20(23-17-8-4-10-22-13-17)16-7-3-6-14(11-16)18-12-15-5-1-2-9-19(15)26-21(18)25/h1-13H,(H,23,24).
What are the key properties of 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide?
3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide has a molecular weight of 342.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 942378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).