3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid

C26H24O6 — CID 89249869

IUPAC3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid
SMILESCOc1cc(/C=C(/C=O)c2ccc(Oc3ccc(CCC(=O)O)cc3)cc2)cc(OC)c1
InChIInChI=1S/C26H24O6/c1-30-24-14-19(15-25(16-24)31-2)13-21(17-27)20-6-10-23(11-7-20)32-22-8-3-18(4-9-22)5-12-26(28)29/h3-4,6-11,13-17H,5,12H2,1-2H3,(H,28,29)/b21-13-
InChIKeyMZQZPKUVVDHKBL-BKUYFWCQSA-N
MW432.47 g/mol
LogP5.25
Rot. Bonds10

About 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid

3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid (PubChem CID 89249869) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid
PubChem CID89249869
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid
SMILESCOc1cc(/C=C(/C=O)c2ccc(Oc3ccc(CCC(=O)O)cc3)cc2)cc(OC)c1
InChIInChI=1S/C26H24O6/c1-30-24-14-19(15-25(16-24)31-2)13-21(17-27)20-6-10-23(11-7-20)32-22-8-3-18(4-9-22)5-12-26(28)29/h3-4,6-11,13-17H,5,12H2,1-2H3,(H,28,29)/b21-13-
InChIKeyMZQZPKUVVDHKBL-BKUYFWCQSA-N
XLogP5.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid (CID 89249869) is 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid is COc1cc(/C=C(/C=O)c2ccc(Oc3ccc(CCC(=O)O)cc3)cc2)cc(OC)c1.
What is the InChIKey of 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid?
The InChIKey is MZQZPKUVVDHKBL-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H24O6/c1-30-24-14-19(15-25(16-24)31-2)13-21(17-27)20-6-10-23(11-7-20)32-22-8-3-18(4-9-22)5-12-26(28)29/h3-4,6-11,13-17H,5,12H2,1-2H3,(H,28,29)/b21-13-.
What are the key properties of 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid?
3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid has a molecular weight of 432.47 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-1-(3,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 89249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).