N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

C17H12FNO3 — CID 753235

IUPACN-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12FNO3/c18-13-7-5-11(6-8-13)10-19-16(20)14-9-12-3-1-2-4-15(12)22-17(14)21/h1-9H,10H2,(H,19,20)
InChIKeyCTCNGGQFUUGMPD-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.86
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 753235) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID753235
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC NameN-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12FNO3/c18-13-7-5-11(6-8-13)10-19-16(20)14-9-12-3-1-2-4-15(12)22-17(14)21/h1-9H,10H2,(H,19,20)
InChIKeyCTCNGGQFUUGMPD-UHFFFAOYSA-N
XLogP2.86
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.86
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-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (CID 753235) is N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1ccc(F)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is CTCNGGQFUUGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-13-7-5-11(6-8-13)10-19-16(20)14-9-12-3-1-2-4-15(12)22-17(14)21/h1-9H,10H2,(H,19,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 297.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 753235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).