(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one

C21H22O6 — CID 127040112

IUPAC(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1O
InChIInChI=1S/C21H22O6/c1-24-18-12-8-15(20(26-3)21(18)27-4)7-10-16(22)9-5-14-6-11-17(23)19(13-14)25-2/h5-13,23H,1-4H3/b9-5+,10-7+
InChIKeyREZBRNMQUWQBPX-FWMCCXIMSA-N
MW370.40 g/mol
LogP3.72
Rot. Bonds8

About (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 127040112) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID127040112
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1O
InChIInChI=1S/C21H22O6/c1-24-18-12-8-15(20(26-3)21(18)27-4)7-10-16(22)9-5-14-6-11-17(23)19(13-14)25-2/h5-13,23H,1-4H3/b9-5+,10-7+
InChIKeyREZBRNMQUWQBPX-FWMCCXIMSA-N
XLogP3.72
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
CID 173037337
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(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)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one (CID 127040112) is (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1O.
What is the InChIKey of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is REZBRNMQUWQBPX-FWMCCXIMSA-N. The full InChI is InChI=1S/C21H22O6/c1-24-18-12-8-15(20(26-3)21(18)27-4)7-10-16(22)9-5-14-6-11-17(23)19(13-14)25-2/h5-13,23H,1-4H3/b9-5+,10-7+.
What are the key properties of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 370.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 127040112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).