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

C31H28ClNO3 — CID 51354552

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C31H28ClNO3/c1-20-9-7-8-12-24(20)30(35)36-18-26(34)29-28(22-13-15-23(32)16-14-22)27(21-10-5-4-6-11-21)25-17-31(2,3)19-33(25)29/h4-16H,17-19H2,1-3H3
InChIKeyPSMHJVHDXFCIIZ-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] 2-methylbenzoate

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate (PubChem CID 51354552) 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] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate
PubChem CID51354552
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] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C31H28ClNO3/c1-20-9-7-8-12-24(20)30(35)36-18-26(34)29-28(22-13-15-23(32)16-14-22)27(21-10-5-4-6-11-21)25-17-31(2,3)19-33(25)29/h4-16H,17-19H2,1-3H3
InChIKeyPSMHJVHDXFCIIZ-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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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] 2-methylbenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate (CID 51354552) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate is Cc1ccccc1C(=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] 2-methylbenzoate?
The InChIKey is PSMHJVHDXFCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO3/c1-20-9-7-8-12-24(20)30(35)36-18-26(34)29-28(22-13-15-23(32)16-14-22)27(21-10-5-4-6-11-21)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] 2-methylbenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-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] 2-methylbenzoate is sourced from PubChem (CID 51354552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).