3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide

C26H22N2O3 — CID 3723524

IUPAC3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C26H22N2O3/c29-25(27-22-11-2-3-12-23(22)28-14-5-6-15-28)20-10-7-9-18(16-20)21-17-19-8-1-4-13-24(19)31-26(21)30/h1-4,7-13,16-17H,5-6,14-15H2,(H,27,29)
InChIKeyVUJKZSAGNSGRFG-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.31
Rot. Bonds4

About 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide

3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 3723524) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide
PubChem CID3723524
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C26H22N2O3/c29-25(27-22-11-2-3-12-23(22)28-14-5-6-15-28)20-10-7-9-18(16-20)21-17-19-8-1-4-13-24(19)31-26(21)30/h1-4,7-13,16-17H,5-6,14-15H2,(H,27,29)
InChIKeyVUJKZSAGNSGRFG-UHFFFAOYSA-N
XLogP5.31
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.31
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-(2-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide (CID 3723524) is 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is VUJKZSAGNSGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-25(27-22-11-2-3-12-23(22)28-14-5-6-15-28)20-10-7-9-18(16-20)21-17-19-8-1-4-13-24(19)31-26(21)30/h1-4,7-13,16-17H,5-6,14-15H2,(H,27,29).
What are the key properties of 3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide?
3-(2-oxochromen-3-yl)-N-(2-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 410.47 g/mol, XLogP of 5.31, 4 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-(2-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 3723524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).