6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C24H21ClN2O2 — CID 91468923

IUPAC6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESNC(=O)C1c2cc(CCCl)ccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21ClN2O2/c25-13-12-16-10-11-20-21(14-16)22(23(26)28)27(24(20)29)15-18-8-4-5-9-19(18)17-6-2-1-3-7-17/h1-11,14,22H,12-13,15H2,(H2,26,28)
InChIKeyOUURLGQPQXQTDS-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.32
Rot. Bonds6

About 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 91468923) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID91468923
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESNC(=O)C1c2cc(CCCl)ccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21ClN2O2/c25-13-12-16-10-11-20-21(14-16)22(23(26)28)27(24(20)29)15-18-8-4-5-9-19(18)17-6-2-1-3-7-17/h1-11,14,22H,12-13,15H2,(H2,26,28)
InChIKeyOUURLGQPQXQTDS-UHFFFAOYSA-N
XLogP4.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 87568381
N-tert-butyl-2-[(5-fluoro-2-phenylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68770301
5-bromo-N-tert-butyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 24967751
(2-phenylphenyl)methylurea
CID 67020414
2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68848777
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774221
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71553199
3-(9-amino-9H-fluoren-2-yl)propanoic acid
CID 23227315
5-(2-chloroethyl)indene-1,3-dione
CID 158287188
N-tert-butyl-2-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774942
N-(2,6-dimethylphenyl)-2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 24803449
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 91468923) is 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is NC(=O)C1c2cc(CCCl)ccc2C(=O)N1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is OUURLGQPQXQTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c25-13-12-16-10-11-20-21(14-16)22(23(26)28)27(24(20)29)15-18-8-4-5-9-19(18)17-6-2-1-3-7-17/h1-11,14,22H,12-13,15H2,(H2,26,28).
What are the key properties of 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 91468923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).