(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one

C20H18O3 — CID 90682173

IUPAC(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cccc(/C=C/C(=O)/C=C/C=C/c2cccc(O)c2)c1
InChIInChI=1S/C20H18O3/c1-23-20-11-5-8-17(15-20)12-13-18(21)9-3-2-6-16-7-4-10-19(22)14-16/h2-15,22H,1H3/b6-2+,9-3+,13-12+
InChIKeyYPAQCPVMBAQCSM-DBEURBAASA-N
MW306.36 g/mol
LogP4.25
Rot. Bonds6

About (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 90682173) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID90682173
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cccc(/C=C/C(=O)/C=C/C=C/c2cccc(O)c2)c1
InChIInChI=1S/C20H18O3/c1-23-20-11-5-8-17(15-20)12-13-18(21)9-3-2-6-16-7-4-10-19(22)14-16/h2-15,22H,1H3/b6-2+,9-3+,13-12+
InChIKeyYPAQCPVMBAQCSM-DBEURBAASA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
5-(3-methoxyphenyl)penta-2,4-dienamide;hydrochloride
CID 141059857
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
methyl (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
[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 (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 90682173) is (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1cccc(/C=C/C(=O)/C=C/C=C/c2cccc(O)c2)c1.
What is the InChIKey of (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is YPAQCPVMBAQCSM-DBEURBAASA-N. The full InChI is InChI=1S/C20H18O3/c1-23-20-11-5-8-17(15-20)12-13-18(21)9-3-2-6-16-7-4-10-19(22)14-16/h2-15,22H,1H3/b6-2+,9-3+,13-12+.
What are the key properties of (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 306.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 90682173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).