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

C31H27Cl2NO3 — CID 51354833

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)Cc3ccc(Cl)cc3)n2C1
InChIInChI=1S/C31H27Cl2NO3/c1-31(2)17-25-28(21-6-4-3-5-7-21)29(22-10-14-24(33)15-11-22)30(34(25)19-31)26(35)18-37-27(36)16-20-8-12-23(32)13-9-20/h3-15H,16-19H2,1-2H3
InChIKeyLVTTUSAGSJOYGI-UHFFFAOYSA-N
MW532.47 g/mol
LogP7.68
Rot. Bonds7

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate (PubChem CID 51354833) has the molecular formula C31H27Cl2NO3 and a molecular weight of 532.47 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
PubChem CID51354833
Molecular FormulaC31H27Cl2NO3
Molecular Weight532.47 g/mol
Exact Mass531.14
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)Cc3ccc(Cl)cc3)n2C1
InChIInChI=1S/C31H27Cl2NO3/c1-31(2)17-25-28(21-6-4-3-5-7-21)29(22-10-14-24(33)15-11-22)30(34(25)19-31)26(35)18-37-27(36)16-20-8-12-23(32)13-9-20/h3-15H,16-19H2,1-2H3
InChIKeyLVTTUSAGSJOYGI-UHFFFAOYSA-N
XLogP7.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 57.68
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-(4-chlorophenyl)acetate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate (CID 51354833) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)Cc3ccc(Cl)cc3)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is LVTTUSAGSJOYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2NO3/c1-31(2)17-25-28(21-6-4-3-5-7-21)29(22-10-14-24(33)15-11-22)30(34(25)19-31)26(35)18-37-27(36)16-20-8-12-23(32)13-9-20/h3-15H,16-19H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 532.47 g/mol, XLogP of 7.68, 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-(4-chlorophenyl)acetate is sourced from PubChem (CID 51354833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).