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

C23H26O7 — CID 46231643

IUPAC(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC
InChIInChI=1S/C23H26O7/c1-25-18-12-9-16(21(28-4)23(18)30-6)8-11-17(24)10-7-15-13-19(26-2)22(29-5)20(14-15)27-3/h7-14H,1-6H3/b10-7+,11-8+
InChIKeyPLGXVWJTQUDNML-AMMQDNIMSA-N
MW414.45 g/mol
LogP4.03
Rot. Bonds10

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

(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 46231643) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID46231643
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC
InChIInChI=1S/C23H26O7/c1-25-18-12-9-16(21(28-4)23(18)30-6)8-11-17(24)10-7-15-13-19(26-2)22(29-5)20(14-15)27-3/h7-14H,1-6H3/b10-7+,11-8+
InChIKeyPLGXVWJTQUDNML-AMMQDNIMSA-N
XLogP4.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 127040112
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
CID 155537820
1-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)penta-1,4-dien-3-one
CID 78694145
(E)-1-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]pent-3-en-2-one
CID 161061474

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (CID 46231643) is (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC.
What is the InChIKey of (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is PLGXVWJTQUDNML-AMMQDNIMSA-N. The full InChI is InChI=1S/C23H26O7/c1-25-18-12-9-16(21(28-4)23(18)30-6)8-11-17(24)10-7-15-13-19(26-2)22(29-5)20(14-15)27-3/h7-14H,1-6H3/b10-7+,11-8+.
What are the key properties of (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 414.45 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 46231643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).