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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Related Compounds

4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
4-[(E)-2-(3-phenylpropylsulfinyl)ethenyl]benzene-1,2-diol
CID 90675396
[(E)-3-[(Z)-6-phenylhex-3-enoxy]prop-1-enyl]benzene
CID 56957260
4-(3-nitroso-7-phenylhept-1-enyl)benzene-1,2-diol
CID 56605987
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
5-[3-(3-phenylpropoxy)prop-1-enyl]thianthren-5-ium
CID 171622822
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
5-(3-phenylprop-2-enoxy)pentan-1-amine
CID 76943765

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).