(E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid

C19H18O6 — CID 10337420

IUPAC(E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O
InChIInChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
InChIKeySLIMCXCSQXYCGL-JENUQAQBSA-N
MW342.35 g/mol
LogP3.38
Rot. Bonds6

About (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 10337420) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID10337420
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O
InChIInChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
InChIKeySLIMCXCSQXYCGL-JENUQAQBSA-N
XLogP3.38
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid (CID 10337420) is (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O.
What is the InChIKey of (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is SLIMCXCSQXYCGL-JENUQAQBSA-N. The full InChI is InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+.
What are the key properties of (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 10337420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).