N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide

C17H12ClNO3 — CID 2787287

IUPACN-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12ClNO3/c18-14-7-3-1-6-12(14)10-19-16(20)13-9-11-5-2-4-8-15(11)22-17(13)21/h1-9H,10H2,(H,19,20)
InChIKeyKKDGGMWPWSQWMX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.38
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide

N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 2787287) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID2787287
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12ClNO3/c18-14-7-3-1-6-12(14)10-19-16(20)13-9-11-5-2-4-8-15(11)22-17(13)21/h1-9H,10H2,(H,19,20)
InChIKeyKKDGGMWPWSQWMX-UHFFFAOYSA-N
XLogP3.38
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide (CID 2787287) is N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1ccccc1Cl)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is KKDGGMWPWSQWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-14-7-3-1-6-12(14)10-19-16(20)13-9-11-5-2-4-8-15(11)22-17(13)21/h1-9H,10H2,(H,19,20).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide?
N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2787287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).