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

C18H15NO4 — CID 709955

IUPACN-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C18H15NO4/c1-22-14-8-6-12(7-9-14)11-19-17(20)15-10-13-4-2-3-5-16(13)23-18(15)21/h2-10H,11H2,1H3,(H,19,20)
InChIKeyPCCRYRRYEQKQHV-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.73
Rot. Bonds4

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

N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 709955) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID709955
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C18H15NO4/c1-22-14-8-6-12(7-9-14)11-19-17(20)15-10-13-4-2-3-5-16(13)23-18(15)21/h2-10H,11H2,1H3,(H,19,20)
InChIKeyPCCRYRRYEQKQHV-UHFFFAOYSA-N
XLogP2.73
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.73
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-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide (CID 709955) is N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide is COc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is PCCRYRRYEQKQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-14-8-6-12(7-9-14)11-19-17(20)15-10-13-4-2-3-5-16(13)23-18(15)21/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 309.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 709955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).