bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate

C27H34Cl2O4 — CID 141045502

IUPACbis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate
SMILESCC(C)CCC(CC(=O)OCc1ccc(Cl)cc1)(CC(=O)OCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C27H34Cl2O4/c1-19(2)13-14-27(20(3)4,15-25(30)32-17-21-5-9-23(28)10-6-21)16-26(31)33-18-22-7-11-24(29)12-8-22/h5-12,19-20H,13-18H2,1-4H3
InChIKeyWABHBQRLECFNQU-UHFFFAOYSA-N
MW493.47 g/mol
LogP7.64
Rot. Bonds12

About bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate

bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate (PubChem CID 141045502) has the molecular formula C27H34Cl2O4 and a molecular weight of 493.47 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate
PubChem CID141045502
Molecular FormulaC27H34Cl2O4
Molecular Weight493.47 g/mol
Exact Mass492.18
IUPAC Namebis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate
SMILESCC(C)CCC(CC(=O)OCc1ccc(Cl)cc1)(CC(=O)OCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C27H34Cl2O4/c1-19(2)13-14-27(20(3)4,15-25(30)32-17-21-5-9-23(28)10-6-21)16-26(31)33-18-22-7-11-24(29)12-8-22/h5-12,19-20H,13-18H2,1-4H3
InChIKeyWABHBQRLECFNQU-UHFFFAOYSA-N
XLogP7.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate?
The IUPAC name of bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate (CID 141045502) is bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate.
What is the SMILES notation for bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate?
The canonical SMILES for bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate is CC(C)CCC(CC(=O)OCc1ccc(Cl)cc1)(CC(=O)OCc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate?
The InChIKey is WABHBQRLECFNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2O4/c1-19(2)13-14-27(20(3)4,15-25(30)32-17-21-5-9-23(28)10-6-21)16-26(31)33-18-22-7-11-24(29)12-8-22/h5-12,19-20H,13-18H2,1-4H3.
What are the key properties of bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate?
bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate has a molecular weight of 493.47 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methyl] 3-(3-methylbutyl)-3-propan-2-ylpentanedioate is sourced from PubChem (CID 141045502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).