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

C31H28ClNO4 — CID 51353980

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1
InChIInChI=1S/C31H28ClNO4/c1-31(2)17-25-27(20-7-5-4-6-8-20)28(21-9-13-23(32)14-10-21)29(33(25)19-31)26(34)18-37-30(35)22-11-15-24(36-3)16-12-22/h4-16H,17-19H2,1-3H3
InChIKeyCNICOQAOWXIWGE-UHFFFAOYSA-N
MW514.02 g/mol
LogP7.11
Rot. Bonds7

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate (PubChem CID 51353980) has the molecular formula C31H28ClNO4 and a molecular weight of 514.02 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate
PubChem CID51353980
Molecular FormulaC31H28ClNO4
Molecular Weight514.02 g/mol
Exact Mass513.17
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1
InChIInChI=1S/C31H28ClNO4/c1-31(2)17-25-27(20-7-5-4-6-8-20)28(21-9-13-23(32)14-10-21)29(33(25)19-31)26(34)18-37-30(35)22-11-15-24(36-3)16-12-22/h4-16H,17-19H2,1-3H3
InChIKeyCNICOQAOWXIWGE-UHFFFAOYSA-N
XLogP7.11
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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] 4-methoxybenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate (CID 51353980) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate is COc1ccc(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-methoxybenzoate?
The InChIKey is CNICOQAOWXIWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO4/c1-31(2)17-25-27(20-7-5-4-6-8-20)28(21-9-13-23(32)14-10-21)29(33(25)19-31)26(34)18-37-30(35)22-11-15-24(36-3)16-12-22/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-methoxybenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 514.02 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxybenzoate is sourced from PubChem (CID 51353980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).