[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C25H24O7 — CID 176849426

IUPAC[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOc1ccc(CCOc2ccc(OC(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1
InChIInChI=1S/C25H24O7/c1-29-19-7-3-17(4-8-19)13-14-31-23-11-9-20(16-24(23)30-2)32-25(28)12-6-18-5-10-21(26)22(27)15-18/h3-12,15-16,26-27H,13-14H2,1-2H3/b12-6+
InChIKeyZVIXGMISNMGBMX-WUXMJOGZSA-N
MW436.46 g/mol
LogP4.36
Rot. Bonds9

About [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 176849426) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID176849426
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOc1ccc(CCOc2ccc(OC(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1
InChIInChI=1S/C25H24O7/c1-29-19-7-3-17(4-8-19)13-14-31-23-11-9-20(16-24(23)30-2)32-25(28)12-6-18-5-10-21(26)22(27)15-18/h3-12,15-16,26-27H,13-14H2,1-2H3/b12-6+
InChIKeyZVIXGMISNMGBMX-WUXMJOGZSA-N
XLogP4.36
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 176849426) is [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1ccc(CCOc2ccc(OC(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1.
What is the InChIKey of [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ZVIXGMISNMGBMX-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H24O7/c1-29-19-7-3-17(4-8-19)13-14-31-23-11-9-20(16-24(23)30-2)32-25(28)12-6-18-5-10-21(26)22(27)15-18/h3-12,15-16,26-27H,13-14H2,1-2H3/b12-6+.
What are the key properties of [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 436.46 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 176849426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).