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

C30H24Cl3NO3 — CID 51354555

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc(Cl)cc3Cl)n2C1
InChIInChI=1S/C30H24Cl3NO3/c1-30(2)15-24-26(18-6-4-3-5-7-18)27(19-8-10-20(31)11-9-19)28(34(24)17-30)25(35)16-37-29(36)22-13-12-21(32)14-23(22)33/h3-14H,15-17H2,1-2H3
InChIKeyBCPWDABMQHUHRR-UHFFFAOYSA-N
MW552.89 g/mol
LogP8.40
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 51354555) has the molecular formula C30H24Cl3NO3 and a molecular weight of 552.89 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID51354555
Molecular FormulaC30H24Cl3NO3
Molecular Weight552.89 g/mol
Exact Mass551.08
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc(Cl)cc3Cl)n2C1
InChIInChI=1S/C30H24Cl3NO3/c1-30(2)15-24-26(18-6-4-3-5-7-18)27(19-8-10-20(31)11-9-19)28(34(24)17-30)25(35)16-37-29(36)22-13-12-21(32)14-23(22)33/h3-14H,15-17H2,1-2H3
InChIKeyBCPWDABMQHUHRR-UHFFFAOYSA-N
XLogP8.40
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 58.40
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-dichlorobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate (CID 51354555) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc(Cl)cc3Cl)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is BCPWDABMQHUHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl3NO3/c1-30(2)15-24-26(18-6-4-3-5-7-18)27(19-8-10-20(31)11-9-19)28(34(24)17-30)25(35)16-37-29(36)22-13-12-21(32)14-23(22)33/h3-14H,15-17H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 552.89 g/mol, XLogP of 8.40, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 51354555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).