[3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate

C36H38O5 — CID 71451761

IUPAC[3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate
SMILESCOCC(COC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H38O5/c1-39-26-34(41-36(38)17-9-11-29-20-24-33(25-21-29)31-14-6-3-7-15-31)27-40-35(37)16-8-10-28-18-22-32(23-19-28)30-12-4-2-5-13-30/h2-7,12-15,18-25,34H,8-11,16-17,26-27H2,1H3
InChIKeyNKXBYIAFZGBKMQ-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.47
Rot. Bonds15

About [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate

[3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate (PubChem CID 71451761) has the molecular formula C36H38O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name[3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate
PubChem CID71451761
Molecular FormulaC36H38O5
Molecular Weight550.70 g/mol
Exact Mass550.27
IUPAC Name[3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate
SMILESCOCC(COC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H38O5/c1-39-26-34(41-36(38)17-9-11-29-20-24-33(25-21-29)31-14-6-3-7-15-31)27-40-35(37)16-8-10-28-18-22-32(23-19-28)30-12-4-2-5-13-30/h2-7,12-15,18-25,34H,8-11,16-17,26-27H2,1H3
InChIKeyNKXBYIAFZGBKMQ-UHFFFAOYSA-N
XLogP7.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate?
The IUPAC name of [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate (CID 71451761) is [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate.
What is the SMILES notation for [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate?
The canonical SMILES for [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate is COCC(COC(=O)CCCc1ccc(-c2ccccc2)cc1)OC(=O)CCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate?
The InChIKey is NKXBYIAFZGBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O5/c1-39-26-34(41-36(38)17-9-11-29-20-24-33(25-21-29)31-14-6-3-7-15-31)27-40-35(37)16-8-10-28-18-22-32(23-19-28)30-12-4-2-5-13-30/h2-7,12-15,18-25,34H,8-11,16-17,26-27H2,1H3.
What are the key properties of [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate?
[3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate has a molecular weight of 550.70 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[4-(4-phenylphenyl)butanoyloxy]propyl] 4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 71451761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).