ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate

C32H30ClNO4 — CID 22500665

IUPACethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(COCc1ccccc1)C2
InChIInChI=1S/C32H30ClNO4/c1-3-38-31(36)30(35)29-28(24-14-16-25(33)17-15-24)27(23-12-8-5-9-13-23)26-18-32(2,20-34(26)29)21-37-19-22-10-6-4-7-11-22/h4-17H,3,18-21H2,1-2H3
InChIKeyUENSHALSGSCQHZ-UHFFFAOYSA-N
MW528.05 g/mol
LogP7.00
Rot. Bonds9

About ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate

ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate (PubChem CID 22500665) has the molecular formula C32H30ClNO4 and a molecular weight of 528.05 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate
PubChem CID22500665
Molecular FormulaC32H30ClNO4
Molecular Weight528.05 g/mol
Exact Mass527.19
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(COCc1ccccc1)C2
InChIInChI=1S/C32H30ClNO4/c1-3-38-31(36)30(35)29-28(24-14-16-25(33)17-15-24)27(23-12-8-5-9-13-23)26-18-32(2,20-34(26)29)21-37-19-22-10-6-4-7-11-22/h4-17H,3,18-21H2,1-2H3
InChIKeyUENSHALSGSCQHZ-UHFFFAOYSA-N
XLogP7.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate (CID 22500665) is ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(COCc1ccccc1)C2.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate?
The InChIKey is UENSHALSGSCQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO4/c1-3-38-31(36)30(35)29-28(24-14-16-25(33)17-15-24)27(23-12-8-5-9-13-23)26-18-32(2,20-34(26)29)21-37-19-22-10-6-4-7-11-22/h4-17H,3,18-21H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate?
ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate has a molecular weight of 528.05 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate is sourced from PubChem (CID 22500665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).