(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

C23H24O6 — CID 98046576

IUPAC(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C\C(=O)/C=C(O)\C=C\c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6-,18-15+
InChIKeyZMGUKFHHNQMKJI-ZUIFKJIVSA-N
MW396.44 g/mol
LogP4.46
Rot. Bonds9

About (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 98046576) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID98046576
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C\C(=O)/C=C(O)\C=C\c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6-,18-15+
InChIKeyZMGUKFHHNQMKJI-ZUIFKJIVSA-N
XLogP4.46
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
methyl 2-[4-[(1E,3Z,6E)-3-hydroxy-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]acetate
CID 10414053
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(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
[4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride
CID 162663017
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046

Frequently Asked Questions

What is the IUPAC name of (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (CID 98046576) is (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is COc1ccc(/C=C\C(=O)/C=C(O)\C=C\c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is ZMGUKFHHNQMKJI-ZUIFKJIVSA-N. The full InChI is InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6-,18-15+.
What are the key properties of (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 396.44 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 98046576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).