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

C19H14N2O3 — CID 110664192

IUPACN-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(C(C#N)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H14N2O3/c1-12-6-8-13(9-7-12)16(11-20)21-18(22)15-10-14-4-2-3-5-17(14)24-19(15)23/h2-10,16H,1H3,(H,21,22)
InChIKeyYPXZCAIZVSMIQN-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.10
Rot. Bonds3

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

N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 110664192) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID110664192
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC NameN-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(C(C#N)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H14N2O3/c1-12-6-8-13(9-7-12)16(11-20)21-18(22)15-10-14-4-2-3-5-17(14)24-19(15)23/h2-10,16H,1H3,(H,21,22)
InChIKeyYPXZCAIZVSMIQN-UHFFFAOYSA-N
XLogP3.10
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 9297376
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 51247110
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
CID 43469616
N-(1-amino-4-methylpentan-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 119586750
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-oxochromene-3-carboxamide
CID 108740106

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide (CID 110664192) is N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide is Cc1ccc(C(C#N)NC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is YPXZCAIZVSMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-12-6-8-13(9-7-12)16(11-20)21-18(22)15-10-14-4-2-3-5-17(14)24-19(15)23/h2-10,16H,1H3,(H,21,22).
What are the key properties of N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 110664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).