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

C20H19NO3 — CID 17326877

IUPACN-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H19NO3/c1-3-14-8-10-15(11-9-14)13(2)21-19(22)17-12-16-6-4-5-7-18(16)24-20(17)23/h4-13H,3H2,1-2H3,(H,21,22)
InChIKeyQNYWIZQDPRBEMJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.85
Rot. Bonds4

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

N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 17326877) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID17326877
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H19NO3/c1-3-14-8-10-15(11-9-14)13(2)21-19(22)17-12-16-6-4-5-7-18(16)24-20(17)23/h4-13H,3H2,1-2H3,(H,21,22)
InChIKeyQNYWIZQDPRBEMJ-UHFFFAOYSA-N
XLogP3.85
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 51247110
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 42893558
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
2-oxo-N-(1-pyridin-3-ylethyl)chromene-3-carboxamide
CID 18163014
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
N-[(1R)-1-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 9297376
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
CID 43469616
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide (CID 17326877) is N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide is CCc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is QNYWIZQDPRBEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-14-8-10-15(11-9-14)13(2)21-19(22)17-12-16-6-4-5-7-18(16)24-20(17)23/h4-13H,3H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide?
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 17326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).