(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one

C18H14O2 — CID 102363775

IUPAC(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
SMILESCOc1ccc(C(=O)C#C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H14O2/c1-20-17-13-11-16(12-14-17)18(19)10-6-5-9-15-7-3-2-4-8-15/h2-5,7-9,11-14H,1H3/b9-5+
InChIKeyLQKSJYLBWQKLCR-WEVVVXLNSA-N
MW262.31 g/mol
LogP3.59
Rot. Bonds3

About (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one

(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one (PubChem CID 102363775) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
PubChem CID102363775
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
SMILESCOc1ccc(C(=O)C#C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H14O2/c1-20-17-13-11-16(12-14-17)18(19)10-6-5-9-15-7-3-2-4-8-15/h2-5,7-9,11-14H,1H3/b9-5+
InChIKeyLQKSJYLBWQKLCR-WEVVVXLNSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate
CID 132552263
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
4-methoxy-N-[(E)-2-phenylethenyl]benzamide
CID 12560217
[(1Z,5Z)-6-phenylhexa-1,5-dien-3-ynyl]benzene
CID 102243742
1-(4-methoxyphenyl)-3-(N-methylanilino)prop-2-yn-1-one
CID 15350488
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
CID 12722577
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825595

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one (CID 102363775) is (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one is COc1ccc(C(=O)C#C/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one?
The InChIKey is LQKSJYLBWQKLCR-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H14O2/c1-20-17-13-11-16(12-14-17)18(19)10-6-5-9-15-7-3-2-4-8-15/h2-5,7-9,11-14H,1H3/b9-5+.
What are the key properties of (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one?
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one is sourced from PubChem (CID 102363775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).