(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one

C23H24O5 — CID 91451674

IUPAC(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)CO)ccc1C
InChIInChI=1S/C23H24O5/c1-16-4-5-17(13-22(16)27-2)8-10-20(25)12-19(15-24)7-6-18-9-11-21(26)23(14-18)28-3/h4-14,24,26H,15H2,1-3H3/b7-6+,10-8+,19-12-
InChIKeyCLGQGKJFHYPQIV-VECAAEJLSA-N
MW380.44 g/mol
LogP3.93
Rot. Bonds8

About (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one (PubChem CID 91451674) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one
PubChem CID91451674
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)CO)ccc1C
InChIInChI=1S/C23H24O5/c1-16-4-5-17(13-22(16)27-2)8-10-20(25)12-19(15-24)7-6-18-9-11-21(26)23(14-18)28-3/h4-14,24,26H,15H2,1-3H3/b7-6+,10-8+,19-12-
InChIKeyCLGQGKJFHYPQIV-VECAAEJLSA-N
XLogP3.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
(1Z,4E)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 71770064
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
CID 173037337

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one (CID 91451674) is (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)CO)ccc1C.
What is the InChIKey of (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is CLGQGKJFHYPQIV-VECAAEJLSA-N. The full InChI is InChI=1S/C23H24O5/c1-16-4-5-17(13-22(16)27-2)8-10-20(25)12-19(15-24)7-6-18-9-11-21(26)23(14-18)28-3/h4-14,24,26H,15H2,1-3H3/b7-6+,10-8+,19-12-.
What are the key properties of (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 380.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-7-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 91451674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).