N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide

C17H12ClNO3 — CID 24860444

IUPACN-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide
SMILESCc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C17H12ClNO3/c1-10-2-7-15-11(8-10)9-14(17(21)22-15)16(20)19-13-5-3-12(18)4-6-13/h2-9H,1H3,(H,19,20)
InChIKeyKLSTVAQJRQHMEW-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.01
Rot. Bonds2

About N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide

N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide (PubChem CID 24860444) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide
PubChem CID24860444
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide
SMILESCc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C17H12ClNO3/c1-10-2-7-15-11(8-10)9-14(17(21)22-15)16(20)19-13-5-3-12(18)4-6-13/h2-9H,1H3,(H,19,20)
InChIKeyKLSTVAQJRQHMEW-UHFFFAOYSA-N
XLogP4.01
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.01
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-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide (CID 24860444) is N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide is Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1.
What is the InChIKey of N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide?
The InChIKey is KLSTVAQJRQHMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-10-2-7-15-11(8-10)9-14(17(21)22-15)16(20)19-13-5-3-12(18)4-6-13/h2-9H,1H3,(H,19,20).
What are the key properties of N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide?
N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 24860444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).