4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide

C25H21NO3 — CID 15990713

IUPAC4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCCc3ccccc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-17-11-13-19(14-12-17)22-20-9-5-6-10-21(20)25(28)29-23(22)24(27)26-16-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,27)
InChIKeyCEPOJXGOOXWUTP-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.74
Rot. Bonds5

About 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide

4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide (PubChem CID 15990713) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide
PubChem CID15990713
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCCc3ccccc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-17-11-13-19(14-12-17)22-20-9-5-6-10-21(20)25(28)29-23(22)24(27)26-16-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,27)
InChIKeyCEPOJXGOOXWUTP-UHFFFAOYSA-N
XLogP4.74
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2431635
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 4121931
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,4-dimethylbenzoate
CID 4802847
N-benzyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4875432
N,N-dibutyl-1-oxo-1H-isochromene-3-carboxamide
CID 1742617
3-(morpholin-4-ylcarbonyl)-4-phenyl-1H-isochromen-1-one
CID 3243262
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-isochromen-1-one
CID 3243372
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 2099293

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide (CID 15990713) is 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide is Cc1ccc(-c2c(C(=O)NCCc3ccccc3)oc(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide?
The InChIKey is CEPOJXGOOXWUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-17-11-13-19(14-12-17)22-20-9-5-6-10-21(20)25(28)29-23(22)24(27)26-16-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,27).
What are the key properties of 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide?
4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-oxo-N-(2-phenylethyl)isochromene-3-carboxamide is sourced from PubChem (CID 15990713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).