2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide

C24H19Cl2FN2O3 — CID 68772747

IUPAC2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1c2ccc(O)cc2C(=O)N1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2FN2O3/c25-20-8-3-14(11-21(20)26)9-10-29-22(18-7-6-17(30)12-19(18)24(29)32)23(31)28-13-15-1-4-16(27)5-2-15/h1-8,11-12,22,30H,9-10,13H2,(H,28,31)
InChIKeyCGJATLKQHWVEFS-UHFFFAOYSA-N
MW473.33 g/mol
LogP4.89
Rot. Bonds6

About 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide

2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68772747) has the molecular formula C24H19Cl2FN2O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68772747
Molecular FormulaC24H19Cl2FN2O3
Molecular Weight473.33 g/mol
Exact Mass472.08
IUPAC Name2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1c2ccc(O)cc2C(=O)N1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2FN2O3/c25-20-8-3-14(11-21(20)26)9-10-29-22(18-7-6-17(30)12-19(18)24(29)32)23(31)28-13-15-1-4-16(27)5-2-15/h1-8,11-12,22,30H,9-10,13H2,(H,28,31)
InChIKeyCGJATLKQHWVEFS-UHFFFAOYSA-N
XLogP4.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide (CID 68772747) is 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide is O=C(NCc1ccc(F)cc1)C1c2ccc(O)cc2C(=O)N1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is CGJATLKQHWVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O3/c25-20-8-3-14(11-21(20)26)9-10-29-22(18-7-6-17(30)12-19(18)24(29)32)23(31)28-13-15-1-4-16(27)5-2-15/h1-8,11-12,22,30H,9-10,13H2,(H,28,31).
What are the key properties of 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide?
2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 473.33 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).