4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol

C18H20O3 — CID 155226855

IUPAC4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol
SMILESOc1ccc(/C=C/COCCCc2ccccc2)cc1O
InChIInChI=1S/C18H20O3/c19-17-11-10-16(14-18(17)20)9-5-13-21-12-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-11,14,19-20H,4,8,12-13H2/b9-5+
InChIKeyRYAAPNIPJCZESZ-WEVVVXLNSA-N
MW284.36 g/mol
LogP3.76
Rot. Bonds7

About 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol

4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol (PubChem CID 155226855) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol
PubChem CID155226855
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol
SMILESOc1ccc(/C=C/COCCCc2ccccc2)cc1O
InChIInChI=1S/C18H20O3/c19-17-11-10-16(14-18(17)20)9-5-13-21-12-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-11,14,19-20H,4,8,12-13H2/b9-5+
InChIKeyRYAAPNIPJCZESZ-WEVVVXLNSA-N
XLogP3.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol (CID 155226855) is 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol is Oc1ccc(/C=C/COCCCc2ccccc2)cc1O.
What is the InChIKey of 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol?
The InChIKey is RYAAPNIPJCZESZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H20O3/c19-17-11-10-16(14-18(17)20)9-5-13-21-12-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-11,14,19-20H,4,8,12-13H2/b9-5+.
What are the key properties of 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol?
4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol has a molecular weight of 284.36 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-phenylpropoxy)prop-1-enyl]benzene-1,2-diol is sourced from PubChem (CID 155226855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).