6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide

C17H11ClFNO3 — CID 1246500

IUPAC6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H11ClFNO3/c1-9-2-4-12(19)8-14(9)20-16(21)13-7-10-6-11(18)3-5-15(10)23-17(13)22/h2-8H,1H3,(H,20,21)
InChIKeyYYQULOIETDOUKA-UHFFFAOYSA-N
MW331.73 g/mol
LogP4.15
Rot. Bonds2

About 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide

6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 1246500) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide
PubChem CID1246500
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H11ClFNO3/c1-9-2-4-12(19)8-14(9)20-16(21)13-7-10-6-11(18)3-5-15(10)23-17(13)22/h2-8H,1H3,(H,20,21)
InChIKeyYYQULOIETDOUKA-UHFFFAOYSA-N
XLogP4.15
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 54.15
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-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide (CID 1246500) is 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide is Cc1ccc(F)cc1NC(=O)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is YYQULOIETDOUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c1-9-2-4-12(19)8-14(9)20-16(21)13-7-10-6-11(18)3-5-15(10)23-17(13)22/h2-8H,1H3,(H,20,21).
What are the key properties of 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide?
6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 331.73 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-fluoro-2-methylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1246500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).