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

C24H22ClNO3 — CID 51351539

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC=O)n2C1
InChIInChI=1S/C24H22ClNO3/c1-24(2)12-19-21(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)23(26(19)14-24)20(28)13-29-15-27/h3-11,15H,12-14H2,1-2H3
InChIKeyBHRCPDVLMDNFLG-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.41
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate (PubChem CID 51351539) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate
PubChem CID51351539
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC=O)n2C1
InChIInChI=1S/C24H22ClNO3/c1-24(2)12-19-21(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)23(26(19)14-24)20(28)13-29-15-27/h3-11,15H,12-14H2,1-2H3
InChIKeyBHRCPDVLMDNFLG-UHFFFAOYSA-N
XLogP5.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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] formate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate (CID 51351539) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC=O)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate?
The InChIKey is BHRCPDVLMDNFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-24(2)12-19-21(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)23(26(19)14-24)20(28)13-29-15-27/h3-11,15H,12-14H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] formate has a molecular weight of 407.90 g/mol, XLogP of 5.41, 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] formate is sourced from PubChem (CID 51351539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).