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

C31H28ClNO3 — CID 51353981

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1
InChIInChI=1S/C31H28ClNO3/c1-20-9-11-23(12-10-20)30(35)36-18-26(34)29-28(22-13-15-24(32)16-14-22)27(21-7-5-4-6-8-21)25-17-31(2,3)19-33(25)29/h4-16H,17-19H2,1-3H3
InChIKeyIAQPRZRVZPRUDA-UHFFFAOYSA-N
MW498.02 g/mol
LogP7.41
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate (PubChem CID 51353981) has the molecular formula C31H28ClNO3 and a molecular weight of 498.02 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate
PubChem CID51353981
Molecular FormulaC31H28ClNO3
Molecular Weight498.02 g/mol
Exact Mass497.18
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1
InChIInChI=1S/C31H28ClNO3/c1-20-9-11-23(12-10-20)30(35)36-18-26(34)29-28(22-13-15-24(32)16-14-22)27(21-7-5-4-6-8-21)25-17-31(2,3)19-33(25)29/h4-16H,17-19H2,1-3H3
InChIKeyIAQPRZRVZPRUDA-UHFFFAOYSA-N
XLogP7.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate
CID 51351539
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] acetate
CID 51351541
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate
CID 51351542
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 51353979
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 51354266
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 3-chlorobenzoate
CID 51354267
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 51354268
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 51354269
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 51354270
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate
CID 51354552
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 51354553
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 51354555

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] 4-methylbenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate (CID 51353981) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is IAQPRZRVZPRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO3/c1-20-9-11-23(12-10-20)30(35)36-18-26(34)29-28(22-13-15-24(32)16-14-22)27(21-7-5-4-6-8-21)25-17-31(2,3)19-33(25)29/h4-16H,17-19H2,1-3H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 498.02 g/mol, XLogP of 7.41, 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] 4-methylbenzoate is sourced from PubChem (CID 51353981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).