N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide

C17H13NO4 — CID 23661443

IUPACN-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H13NO4/c19-10-11-5-7-13(8-6-11)18-16(20)14-9-12-3-1-2-4-15(12)22-17(14)21/h1-9,19H,10H2,(H,18,20)
InChIKeyZJVRZFZFQGLBPJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.54
Rot. Bonds3

About N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide

N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 23661443) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID23661443
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC NameN-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H13NO4/c19-10-11-5-7-13(8-6-11)18-16(20)14-9-12-3-1-2-4-15(12)22-17(14)21/h1-9,19H,10H2,(H,18,20)
InChIKeyZJVRZFZFQGLBPJ-UHFFFAOYSA-N
XLogP2.54
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
N-[4-[(2-oxochromene-3-carbonyl)amino]phenyl]pyridine-2-carboxamide
CID 1442136
2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 110493370
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
CID 3734963
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide (CID 23661443) is N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1ccc(CO)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is ZJVRZFZFQGLBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-10-11-5-7-13(8-6-11)18-16(20)14-9-12-3-1-2-4-15(12)22-17(14)21/h1-9,19H,10H2,(H,18,20).
What are the key properties of N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide?
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 295.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 23661443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).