N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide

C17H12ClNO4 — CID 740329

IUPACN-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C17H12ClNO4/c1-22-13-5-6-15-10(7-13)8-14(17(21)23-15)16(20)19-12-4-2-3-11(18)9-12/h2-9H,1H3,(H,19,20)
InChIKeyKALLMFKCLAJULE-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.71
Rot. Bonds3

About N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide

N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide (PubChem CID 740329) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
PubChem CID740329
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC NameN-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C17H12ClNO4/c1-22-13-5-6-15-10(7-13)8-14(17(21)23-15)16(20)19-12-4-2-3-11(18)9-12/h2-9H,1H3,(H,19,20)
InChIKeyKALLMFKCLAJULE-UHFFFAOYSA-N
XLogP3.71
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.71
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 N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide (CID 740329) is N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide is COc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1.
What is the InChIKey of N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is KALLMFKCLAJULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-22-13-5-6-15-10(7-13)8-14(17(21)23-15)16(20)19-12-4-2-3-11(18)9-12/h2-9H,1H3,(H,19,20).
What are the key properties of N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 329.74 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 740329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).