(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one

C23H26O3 — CID 19566856

IUPAC(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C23H26O3/c1-3-4-6-9-19(16-18-10-7-5-8-11-18)12-14-21(24)20-13-15-22(25)23(17-20)26-2/h5,7-8,10-17,25H,3-4,6,9H2,1-2H3/b14-12+,19-16-
InChIKeyQRJCQUKXSPBWRH-ABFFWBDYSA-N
MW350.46 g/mol
LogP5.80
Rot. Bonds9

About (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one

(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one (PubChem CID 19566856) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one.

Molecular Properties

Compound Name(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one
PubChem CID19566856
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C23H26O3/c1-3-4-6-9-19(16-18-10-7-5-8-11-18)12-14-21(24)20-13-15-22(25)23(17-20)26-2/h5,7-8,10-17,25H,3-4,6,9H2,1-2H3/b14-12+,19-16-
InChIKeyQRJCQUKXSPBWRH-ABFFWBDYSA-N
XLogP5.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
CID 19571079
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one
CID 19541231
4-hydroxy-3-methoxybenzamide;nonane
CID 174831625
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
methyl (E,4E)-4-benzylidene-2-methoxynon-2-enoate
CID 139785086

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one?
The IUPAC name of (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one (CID 19566856) is (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one.
What is the SMILES notation for (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one?
The canonical SMILES for (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one is CCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one?
The InChIKey is QRJCQUKXSPBWRH-ABFFWBDYSA-N. The full InChI is InChI=1S/C23H26O3/c1-3-4-6-9-19(16-18-10-7-5-8-11-18)12-14-21(24)20-13-15-22(25)23(17-20)26-2/h5,7-8,10-17,25H,3-4,6,9H2,1-2H3/b14-12+,19-16-.
What are the key properties of (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one?
(E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-benzylidene-1-(4-hydroxy-3-methoxyphenyl)non-2-en-1-one is sourced from PubChem (CID 19566856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).