2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide

C24H21ClN2O3 — CID 68772320

IUPAC2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccc(O)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c25-18-8-6-17(7-9-18)15-27-22(20-11-10-19(28)14-21(20)24(27)30)23(29)26-13-12-16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2,(H,26,29)
InChIKeyZTJJXRZHASFVHH-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.10
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide

2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide (PubChem CID 68772320) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
PubChem CID68772320
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1c2ccc(O)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c25-18-8-6-17(7-9-18)15-27-22(20-11-10-19(28)14-21(20)24(27)30)23(29)26-13-12-16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2,(H,26,29)
InChIKeyZTJJXRZHASFVHH-UHFFFAOYSA-N
XLogP4.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70850070
12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide
CID 71161946
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
CID 24793091
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 15996201
2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68773536
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68773356
N-[2-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9217155
(1R)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92714956
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10786515

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide (CID 68772320) is 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide is O=C(NCCc1ccccc1)C1c2ccc(O)cc2C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is ZTJJXRZHASFVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c25-18-8-6-17(7-9-18)15-27-22(20-11-10-19(28)14-21(20)24(27)30)23(29)26-13-12-16-4-2-1-3-5-16/h1-11,14,22,28H,12-13,15H2,(H,26,29).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide?
2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).