oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate

C22H26O3 — CID 56950179

IUPACoxan-2-ylmethyl 4-(4-phenylphenyl)butanoate
SMILESO=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C22H26O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,8-9,12-15,21H,4-7,10-11,16-17H2
InChIKeyREIJDBDNPZUXPR-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.79
Rot. Bonds7

About oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate

oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate (PubChem CID 56950179) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-(4-phenylphenyl)butanoate
PubChem CID56950179
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nameoxan-2-ylmethyl 4-(4-phenylphenyl)butanoate
SMILESO=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C22H26O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,8-9,12-15,21H,4-7,10-11,16-17H2
InChIKeyREIJDBDNPZUXPR-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze oxan-2-ylmethyl 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 oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate?
The IUPAC name of oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate (CID 56950179) is oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate.
What is the SMILES notation for oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate?
The canonical SMILES for oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate is O=C(CCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate?
The InChIKey is REIJDBDNPZUXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,8-9,12-15,21H,4-7,10-11,16-17H2.
What are the key properties of oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate?
oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate has a molecular weight of 338.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 56950179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).