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

C26H26ClNO3 — CID 51351542

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C26H26ClNO3/c1-4-22(30)31-15-21(29)25-24(18-10-12-19(27)13-11-18)23(17-8-6-5-7-9-17)20-14-26(2,3)16-28(20)25/h5-13H,4,14-16H2,1-3H3
InChIKeyIWCACQWMSHZXOH-UHFFFAOYSA-N
MW435.95 g/mol
LogP6.19
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate (PubChem CID 51351542) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate
PubChem CID51351542
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C26H26ClNO3/c1-4-22(30)31-15-21(29)25-24(18-10-12-19(27)13-11-18)23(17-8-6-5-7-9-17)20-14-26(2,3)16-28(20)25/h5-13H,4,14-16H2,1-3H3
InChIKeyIWCACQWMSHZXOH-UHFFFAOYSA-N
XLogP6.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

Licofelone
CID 133021
2-(6-(4-chlorophenyl)-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl)acetic acid
CID 10066564
[2-(2-Chloro-phenyl)-6,6-dimethyl-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-acetic acid
CID 10249164
[1-(4-Chloro-phenyl)-6,6-dimethyl-2-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-acetic acid
CID 9977036
[2-(2,4-Dichloro-phenyl)-6,6-dimethyl-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-acetic acid
CID 9979149
[2-(3-Chloro-phenyl)-6,6-dimethyl-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-acetic acid
CID 10317610
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate
CID 51351539
1-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
CID 51351540
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate
CID 51351541
1-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propan-1-one
CID 51353666
1-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]hexan-1-one
CID 51353977
2-Chloro-1-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanone
CID 51353978

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] propanoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate (CID 51351542) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate is CCC(=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] propanoate?
The InChIKey is IWCACQWMSHZXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-4-22(30)31-15-21(29)25-24(18-10-12-19(27)13-11-18)23(17-8-6-5-7-9-17)20-14-26(2,3)16-28(20)25/h5-13H,4,14-16H2,1-3H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate has a molecular weight of 435.95 g/mol, XLogP of 6.19, 6 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] propanoate is sourced from PubChem (CID 51351542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).