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

C30H26ClNO4 — CID 51354553

IUPAC[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccccc3O)n2C1
InChIInChI=1S/C30H26ClNO4/c1-30(2)16-23-26(19-8-4-3-5-9-19)27(20-12-14-21(31)15-13-20)28(32(23)18-30)25(34)17-36-29(35)22-10-6-7-11-24(22)33/h3-15,33H,16-18H2,1-2H3
InChIKeyVIYRCOUBIOOBJF-UHFFFAOYSA-N
MW499.99 g/mol
LogP6.80
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 51354553) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID51354553
Molecular FormulaC30H26ClNO4
Molecular Weight499.99 g/mol
Exact Mass499.16
IUPAC Name[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccccc3O)n2C1
InChIInChI=1S/C30H26ClNO4/c1-30(2)16-23-26(19-8-4-3-5-9-19)27(20-12-14-21(31)15-13-20)28(32(23)18-30)25(34)17-36-29(35)22-10-6-7-11-24(22)33/h3-15,33H,16-18H2,1-2H3
InChIKeyVIYRCOUBIOOBJF-UHFFFAOYSA-N
XLogP6.80
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 51353979
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 3-chlorobenzoate
CID 51354267
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 51354268
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 51354269
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 51354270
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-methylbenzoate
CID 51354552
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 51354555
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-phenylacetate
CID 51354556
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 51354833
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 51353980
[2-[2-(4-Chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 51353981
Ethyl 2-[2-(4-chlorophenyl)-6-methyl-1-phenyl-6-(phenylmethoxymethyl)-5,7-dihydropyrrolizin-3-yl]-2-oxoacetate
CID 22500665

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-hydroxybenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate (CID 51354553) is [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccccc3O)n2C1.
What is the InChIKey of [2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is VIYRCOUBIOOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4/c1-30(2)16-23-26(19-8-4-3-5-9-19)27(20-12-14-21(31)15-13-20)28(32(23)18-30)25(34)17-36-29(35)22-10-6-7-11-24(22)33/h3-15,33H,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] 2-hydroxybenzoate?
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 499.99 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 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] 2-hydroxybenzoate is sourced from PubChem (CID 51354553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).