N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide

C23H16N4O3 — CID 3734963

IUPACN-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cn2nnc3ccccc32)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H16N4O3/c28-22(18-13-16-5-1-4-8-21(16)30-23(18)29)24-17-11-9-15(10-12-17)14-27-20-7-3-2-6-19(20)25-26-27/h1-13H,14H2,(H,24,28)
InChIKeyHHQBXBWBIBDCJP-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.84
Rot. Bonds4

About N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide

N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 3734963) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID3734963
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC NameN-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cn2nnc3ccccc32)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H16N4O3/c28-22(18-13-16-5-1-4-8-21(16)30-23(18)29)24-17-11-9-15(10-12-17)14-27-20-7-3-2-6-19(20)25-26-27/h1-13H,14H2,(H,24,28)
InChIKeyHHQBXBWBIBDCJP-UHFFFAOYSA-N
XLogP3.84
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
N-[4-[(2-oxochromene-3-carbonyl)amino]phenyl]pyridine-2-carboxamide
CID 1442136
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 49047426
N-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]-2-oxochromene-3-carboxamide
CID 71791047
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
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide (CID 3734963) is N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1ccc(Cn2nnc3ccccc32)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is HHQBXBWBIBDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c28-22(18-13-16-5-1-4-8-21(16)30-23(18)29)24-17-11-9-15(10-12-17)14-27-20-7-3-2-6-19(20)25-26-27/h1-13H,14H2,(H,24,28).
What are the key properties of N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide?
N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3734963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).