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

C31H28ClNO3 — CID 51354556

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)Cc3ccccc3)n2C1
InChIInChI=1S/C31H28ClNO3/c1-31(2)18-25-28(22-11-7-4-8-12-22)29(23-13-15-24(32)16-14-23)30(33(25)20-31)26(34)19-36-27(35)17-21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
InChIKeyHANNHJNOFXYFMB-UHFFFAOYSA-N
MW498.02 g/mol
LogP7.03
Rot. Bonds7

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate (PubChem CID 51354556) 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-phenylacetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate
PubChem CID51354556
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-phenylacetate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)Cc3ccccc3)n2C1
InChIInChI=1S/C31H28ClNO3/c1-31(2)18-25-28(22-11-7-4-8-12-22)29(23-13-15-24(32)16-14-23)30(33(25)20-31)26(34)19-36-27(35)17-21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
InChIKeyHANNHJNOFXYFMB-UHFFFAOYSA-N
XLogP7.03
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.02
LogP ≤ 57.03
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-phenylacetate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate (CID 51354556) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)Cc3ccccc3)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate?
The InChIKey is HANNHJNOFXYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO3/c1-31(2)18-25-28(22-11-7-4-8-12-22)29(23-13-15-24(32)16-14-23)30(33(25)20-31)26(34)19-36-27(35)17-21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate has a molecular weight of 498.02 g/mol, XLogP of 7.03, 7 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-phenylacetate is sourced from PubChem (CID 51354556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).