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

C30H25Cl2NO3 — CID 51353979

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc(Cl)cc3)n2C1
InChIInChI=1S/C30H25Cl2NO3/c1-30(2)16-24-26(19-6-4-3-5-7-19)27(20-8-12-22(31)13-9-20)28(33(24)18-30)25(34)17-36-29(35)21-10-14-23(32)15-11-21/h3-15H,16-18H2,1-2H3
InChIKeyKTQIOOGNCMQVFZ-UHFFFAOYSA-N
MW518.44 g/mol
LogP7.75
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate (PubChem CID 51353979) has the molecular formula C30H25Cl2NO3 and a molecular weight of 518.44 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate
PubChem CID51353979
Molecular FormulaC30H25Cl2NO3
Molecular Weight518.44 g/mol
Exact Mass517.12
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc(Cl)cc3)n2C1
InChIInChI=1S/C30H25Cl2NO3/c1-30(2)16-24-26(19-6-4-3-5-7-19)27(20-8-12-22(31)13-9-20)28(33(24)18-30)25(34)17-36-29(35)21-10-14-23(32)15-11-21/h3-15H,16-18H2,1-2H3
InChIKeyKTQIOOGNCMQVFZ-UHFFFAOYSA-N
XLogP7.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 57.75
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] 4-chlorobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate (CID 51353979) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc(Cl)cc3)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is KTQIOOGNCMQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2NO3/c1-30(2)16-24-26(19-6-4-3-5-7-19)27(20-8-12-22(31)13-9-20)28(33(24)18-30)25(34)17-36-29(35)21-10-14-23(32)15-11-21/h3-15H,16-18H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 518.44 g/mol, XLogP of 7.75, 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] 4-chlorobenzoate is sourced from PubChem (CID 51353979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).