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

C25H24ClNO3 — CID 51351541

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C25H24ClNO3/c1-16(28)30-14-21(29)24-23(18-9-11-19(26)12-10-18)22(17-7-5-4-6-8-17)20-13-25(2,3)15-27(20)24/h4-12H,13-15H2,1-3H3
InChIKeyFWSVJCAVKVAEGX-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.80
Rot. Bonds5

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate (PubChem CID 51351541) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate
PubChem CID51351541
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C25H24ClNO3/c1-16(28)30-14-21(29)24-23(18-9-11-19(26)12-10-18)22(17-7-5-4-6-8-17)20-13-25(2,3)15-27(20)24/h4-12H,13-15H2,1-3H3
InChIKeyFWSVJCAVKVAEGX-UHFFFAOYSA-N
XLogP5.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate (CID 51351541) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate?
The InChIKey is FWSVJCAVKVAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-16(28)30-14-21(29)24-23(18-9-11-19(26)12-10-18)22(17-7-5-4-6-8-17)20-13-25(2,3)15-27(20)24/h4-12H,13-15H2,1-3H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate has a molecular weight of 421.92 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 51351541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).