bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate

C40H42O6 — CID 602449

IUPACbis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H42O6/c41-37(35-25-21-33(22-26-35)31-15-9-7-10-16-31)29-45-39(43)19-13-5-3-1-2-4-6-14-20-40(44)46-30-38(42)36-27-23-34(24-28-36)32-17-11-8-12-18-32/h7-12,15-18,21-28H,1-6,13-14,19-20,29-30H2
InChIKeyHCNOTSFJUZWQSD-UHFFFAOYSA-N
MW618.77 g/mol
LogP9.07
Rot. Bonds19

About bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate

bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate (PubChem CID 602449) has the molecular formula C40H42O6 and a molecular weight of 618.77 g/mol. Its IUPAC name is bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate.

Molecular Properties

Compound Namebis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate
PubChem CID602449
Molecular FormulaC40H42O6
Molecular Weight618.77 g/mol
Exact Mass618.30
IUPAC Namebis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H42O6/c41-37(35-25-21-33(22-26-35)31-15-9-7-10-16-31)29-45-39(43)19-13-5-3-1-2-4-6-14-20-40(44)46-30-38(42)36-27-23-34(24-28-36)32-17-11-8-12-18-32/h7-12,15-18,21-28H,1-6,13-14,19-20,29-30H2
InChIKeyHCNOTSFJUZWQSD-UHFFFAOYSA-N
XLogP9.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate?
The IUPAC name of bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate (CID 602449) is bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate.
What is the SMILES notation for bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate?
The canonical SMILES for bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate is O=C(CCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate?
The InChIKey is HCNOTSFJUZWQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O6/c41-37(35-25-21-33(22-26-35)31-15-9-7-10-16-31)29-45-39(43)19-13-5-3-1-2-4-6-14-20-40(44)46-30-38(42)36-27-23-34(24-28-36)32-17-11-8-12-18-32/h7-12,15-18,21-28H,1-6,13-14,19-20,29-30H2.
What are the key properties of bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate?
bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate has a molecular weight of 618.77 g/mol, XLogP of 9.07, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-(4-phenylphenyl)ethyl] dodecanedioate is sourced from PubChem (CID 602449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).