[4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone

C25H22ClNO2 — CID 3535886

IUPAC[4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone
SMILESCN1CC(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO2/c1-27-16-21(24(28)18-8-4-2-5-9-18)22(25(29)19-10-6-3-7-11-19)23(27)17-12-14-20(26)15-13-17/h2-15,21-23H,16H2,1H3
InChIKeyGUAHHIHOYRGRSC-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.32
Rot. Bonds5

About [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone

[4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 3535886) has the molecular formula C25H22ClNO2 and a molecular weight of 403.91 g/mol. Its IUPAC name is [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone
PubChem CID3535886
Molecular FormulaC25H22ClNO2
Molecular Weight403.91 g/mol
Exact Mass403.13
IUPAC Name[4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone
SMILESCN1CC(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO2/c1-27-16-21(24(28)18-8-4-2-5-9-18)22(25(29)19-10-6-3-7-11-19)23(27)17-12-14-20(26)15-13-17/h2-15,21-23H,16H2,1H3
InChIKeyGUAHHIHOYRGRSC-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone (CID 3535886) is [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone is CN1CC(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is GUAHHIHOYRGRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO2/c1-27-16-21(24(28)18-8-4-2-5-9-18)22(25(29)19-10-6-3-7-11-19)23(27)17-12-14-20(26)15-13-17/h2-15,21-23H,16H2,1H3.
What are the key properties of [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone?
[4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 403.91 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyl-5-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 3535886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).