N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide

C20H19NO3 — CID 2970925

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1C
InChIInChI=1S/C20H19NO3/c1-12-8-9-15(10-13(12)2)14(3)21-19(22)17-11-16-6-4-5-7-18(16)24-20(17)23/h4-11,14H,1-3H3,(H,21,22)
InChIKeyQDZVIOTYZOQNFK-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.90
Rot. Bonds3

About N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 2970925) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID2970925
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1C
InChIInChI=1S/C20H19NO3/c1-12-8-9-15(10-13(12)2)14(3)21-19(22)17-11-16-6-4-5-7-18(16)24-20(17)23/h4-11,14H,1-3H3,(H,21,22)
InChIKeyQDZVIOTYZOQNFK-UHFFFAOYSA-N
XLogP3.90
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.90
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-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide (CID 2970925) is N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide is Cc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is QDZVIOTYZOQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-12-8-9-15(10-13(12)2)14(3)21-19(22)17-11-16-6-4-5-7-18(16)24-20(17)23/h4-11,14H,1-3H3,(H,21,22).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2970925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).