(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one

C20H18O2 — CID 92522947

IUPAC(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
SMILESCOc1cccc(/C=C\C(=O)/C=C/C=C\c2ccccc2)c1
InChIInChI=1S/C20H18O2/c1-22-20-13-7-11-18(16-20)14-15-19(21)12-6-5-10-17-8-3-2-4-9-17/h2-16H,1H3/b10-5-,12-6+,15-14-
InChIKeyMEUQJGNPLMXOPR-XTZZIRBESA-N
MW290.36 g/mol
LogP4.55
Rot. Bonds6

About (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one

(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one (PubChem CID 92522947) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
PubChem CID92522947
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
SMILESCOc1cccc(/C=C\C(=O)/C=C/C=C\c2ccccc2)c1
InChIInChI=1S/C20H18O2/c1-22-20-13-7-11-18(16-20)14-15-19(21)12-6-5-10-17-8-3-2-4-9-17/h2-16H,1H3/b10-5-,12-6+,15-14-
InChIKeyMEUQJGNPLMXOPR-XTZZIRBESA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
5-(3-methoxyphenyl)penta-2,4-dienamide;hydrochloride
CID 141059857
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079

Frequently Asked Questions

What is the IUPAC name of (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one?
The IUPAC name of (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one (CID 92522947) is (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one?
The canonical SMILES for (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one is COc1cccc(/C=C\C(=O)/C=C/C=C\c2ccccc2)c1.
What is the InChIKey of (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one?
The InChIKey is MEUQJGNPLMXOPR-XTZZIRBESA-N. The full InChI is InChI=1S/C20H18O2/c1-22-20-13-7-11-18(16-20)14-15-19(21)12-6-5-10-17-8-3-2-4-9-17/h2-16H,1H3/b10-5-,12-6+,15-14-.
What are the key properties of (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one?
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one has a molecular weight of 290.36 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one is sourced from PubChem (CID 92522947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).