6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid

C25H26O8 — CID 175894830

IUPAC6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
SMILESCOc1ccc(C=CC(O)=C(CC(=O)O)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H26O8/c1-30-21-11-7-16(13-23(21)32-3)5-9-19(26)18(15-25(28)29)20(27)10-6-17-8-12-22(31-2)24(14-17)33-4/h5-14,26H,15H2,1-4H3,(H,28,29)/b9-5?,10-6+,19-18?
InChIKeyLPXYEMCLBIVDFL-FZAATJRSSA-N
MW454.48 g/mol
LogP4.30
Rot. Bonds11

About 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid

6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid (PubChem CID 175894830) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
PubChem CID175894830
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
SMILESCOc1ccc(C=CC(O)=C(CC(=O)O)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H26O8/c1-30-21-11-7-16(13-23(21)32-3)5-9-19(26)18(15-25(28)29)20(27)10-6-17-8-12-22(31-2)24(14-17)33-4/h5-14,26H,15H2,1-4H3,(H,28,29)/b9-5?,10-6+,19-18?
InChIKeyLPXYEMCLBIVDFL-FZAATJRSSA-N
XLogP4.30
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
CID 173491545
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one
CID 25003375
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(1E,4E,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methoxyhepta-1,4,6-trien-3-one
CID 56663003

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid (CID 175894830) is 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid is COc1ccc(C=CC(O)=C(CC(=O)O)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid?
The InChIKey is LPXYEMCLBIVDFL-FZAATJRSSA-N. The full InChI is InChI=1S/C25H26O8/c1-30-21-11-7-16(13-23(21)32-3)5-9-19(26)18(15-25(28)29)20(27)10-6-17-8-12-22(31-2)24(14-17)33-4/h5-14,26H,15H2,1-4H3,(H,28,29)/b9-5?,10-6+,19-18?.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid?
6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid has a molecular weight of 454.48 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid is sourced from PubChem (CID 175894830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).