2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid

C48H46Cl2N2O4 — CID 155011819

IUPAC2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)OCCC(C(=O)O)c3c(-c4ccc(Cl)cc4)c(-c4ccccc4)c4n3CC(C)(C)C4)n2C1
InChIInChI=1S/C48H46Cl2N2O4/c1-47(2)26-38-42(30-11-7-5-8-12-30)41(32-15-19-34(49)20-16-32)37(51(38)28-47)25-40(53)56-24-23-36(46(54)55)45-44(33-17-21-35(50)22-18-33)43(31-13-9-6-10-14-31)39-27-48(3,4)29-52(39)45/h5-22,36H,23-29H2,1-4H3,(H,54,55)
InChIKeyWWVKBTHDVSZNMB-UHFFFAOYSA-N
MW785.81 g/mol
LogP11.77
Rot. Bonds11

About 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid (PubChem CID 155011819) has the molecular formula C48H46Cl2N2O4 and a molecular weight of 785.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid
PubChem CID155011819
Molecular FormulaC48H46Cl2N2O4
Molecular Weight785.81 g/mol
Exact Mass784.28
IUPAC Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)OCCC(C(=O)O)c3c(-c4ccc(Cl)cc4)c(-c4ccccc4)c4n3CC(C)(C)C4)n2C1
InChIInChI=1S/C48H46Cl2N2O4/c1-47(2)26-38-42(30-11-7-5-8-12-30)41(32-15-19-34(49)20-16-32)37(51(38)28-47)25-40(53)56-24-23-36(46(54)55)45-44(33-17-21-35(50)22-18-33)43(31-13-9-6-10-14-31)39-27-48(3,4)29-52(39)45/h5-22,36H,23-29H2,1-4H3,(H,54,55)
InChIKeyWWVKBTHDVSZNMB-UHFFFAOYSA-N
XLogP11.77
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid with MolForge

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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]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid (CID 155011819) is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)OCCC(C(=O)O)c3c(-c4ccc(Cl)cc4)c(-c4ccccc4)c4n3CC(C)(C)C4)n2C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid?
The InChIKey is WWVKBTHDVSZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Cl2N2O4/c1-47(2)26-38-42(30-11-7-5-8-12-30)41(32-15-19-34(49)20-16-32)37(51(38)28-47)25-40(53)56-24-23-36(46(54)55)45-44(33-17-21-35(50)22-18-33)43(31-13-9-6-10-14-31)39-27-48(3,4)29-52(39)45/h5-22,36H,23-29H2,1-4H3,(H,54,55).
What are the key properties of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid?
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid has a molecular weight of 785.81 g/mol, XLogP of 11.77, 11 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]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid is sourced from PubChem (CID 155011819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).