1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one

C21H23Cl2NO — CID 91339792

IUPAC1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1C(C)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO/c1-14-3-12-21(25)24(14)15(2)20(17-6-10-19(23)11-7-17)13-16-4-8-18(22)9-5-16/h4-11,14-15,20H,3,12-13H2,1-2H3
InChIKeyIAHDXPCDANUHOA-UHFFFAOYSA-N
MW376.33 g/mol
LogP5.72
Rot. Bonds5

About 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one

1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one (PubChem CID 91339792) has the molecular formula C21H23Cl2NO and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one
PubChem CID91339792
Molecular FormulaC21H23Cl2NO
Molecular Weight376.33 g/mol
Exact Mass375.12
IUPAC Name1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1C(C)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO/c1-14-3-12-21(25)24(14)15(2)20(17-6-10-19(23)11-7-17)13-16-4-8-18(22)9-5-16/h4-11,14-15,20H,3,12-13H2,1-2H3
InChIKeyIAHDXPCDANUHOA-UHFFFAOYSA-N
XLogP5.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one (CID 91339792) is 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1C(C)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one?
The InChIKey is IAHDXPCDANUHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO/c1-14-3-12-21(25)24(14)15(2)20(17-6-10-19(23)11-7-17)13-16-4-8-18(22)9-5-16/h4-11,14-15,20H,3,12-13H2,1-2H3.
What are the key properties of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one?
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one has a molecular weight of 376.33 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 91339792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).