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

C17H11ClFNO3 — CID 4059772

IUPAC6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H11ClFNO3/c18-12-3-6-15-11(7-12)8-14(17(22)23-15)16(21)20-9-10-1-4-13(19)5-2-10/h1-8H,9H2,(H,20,21)
InChIKeyKNBYONQIBAYLDO-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.52
Rot. Bonds3

About 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 4059772) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID4059772
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H11ClFNO3/c18-12-3-6-15-11(7-12)8-14(17(22)23-15)16(21)20-9-10-1-4-13(19)5-2-10/h1-8H,9H2,(H,20,21)
InChIKeyKNBYONQIBAYLDO-UHFFFAOYSA-N
XLogP3.52
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.52
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 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (CID 4059772) is 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1ccc(F)cc1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is KNBYONQIBAYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c18-12-3-6-15-11(7-12)8-14(17(22)23-15)16(21)20-9-10-1-4-13(19)5-2-10/h1-8H,9H2,(H,20,21).
What are the key properties of 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 331.73 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4059772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).