1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone

C23H22ClNO — CID 51351540

IUPAC1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C23H22ClNO/c1-15(26)22-21(17-9-11-18(24)12-10-17)20(16-7-5-4-6-8-16)19-13-23(2,3)14-25(19)22/h4-12H,13-14H2,1-3H3
InChIKeyBMSQOGZGGZOEOI-UHFFFAOYSA-N
MW363.89 g/mol
LogP6.26
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone

1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone (PubChem CID 51351540) has the molecular formula C23H22ClNO and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
PubChem CID51351540
Molecular FormulaC23H22ClNO
Molecular Weight363.89 g/mol
Exact Mass363.14
IUPAC Name1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C23H22ClNO/c1-15(26)22-21(17-9-11-18(24)12-10-17)20(16-7-5-4-6-8-16)19-13-23(2,3)14-25(19)22/h4-12H,13-14H2,1-3H3
InChIKeyBMSQOGZGGZOEOI-UHFFFAOYSA-N
XLogP6.26
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone (CID 51351540) is 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
The InChIKey is BMSQOGZGGZOEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO/c1-15(26)22-21(17-9-11-18(24)12-10-17)20(16-7-5-4-6-8-16)19-13-23(2,3)14-25(19)22/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone?
1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone has a molecular weight of 363.89 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone is sourced from PubChem (CID 51351540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).