1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol

C17H20O3 — CID 81134046

IUPAC1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol
SMILESCOc1cccc(C(O)CCC(O)c2ccccc2)c1
InChIInChI=1S/C17H20O3/c1-20-15-9-5-8-14(12-15)17(19)11-10-16(18)13-6-3-2-4-7-13/h2-9,12,16-19H,10-11H2,1H3
InChIKeyWVSJVQPZGLBLDZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.24
Rot. Bonds6

About 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol

1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol (PubChem CID 81134046) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol
PubChem CID81134046
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol
SMILESCOc1cccc(C(O)CCC(O)c2ccccc2)c1
InChIInChI=1S/C17H20O3/c1-20-15-9-5-8-14(12-15)17(19)11-10-16(18)13-6-3-2-4-7-13/h2-9,12,16-19H,10-11H2,1H3
InChIKeyWVSJVQPZGLBLDZ-UHFFFAOYSA-N
XLogP3.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol?
The IUPAC name of 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol (CID 81134046) is 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol?
The canonical SMILES for 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol is COc1cccc(C(O)CCC(O)c2ccccc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol?
The InChIKey is WVSJVQPZGLBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-20-15-9-5-8-14(12-15)17(19)11-10-16(18)13-6-3-2-4-7-13/h2-9,12,16-19H,10-11H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol?
1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol has a molecular weight of 272.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-phenylbutane-1,4-diol is sourced from PubChem (CID 81134046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).