[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C23H24O9 — CID 14135369

IUPAC[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+
InChIKeyPATJZXBBUQEFOY-NXZHAISVSA-N
MW444.44 g/mol
LogP2.29
Rot. Bonds10

About [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 14135369) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID14135369
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+
InChIKeyPATJZXBBUQEFOY-NXZHAISVSA-N
XLogP2.29
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 14135369) is [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is PATJZXBBUQEFOY-NXZHAISVSA-N. The full InChI is InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+.
What are the key properties of [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 444.44 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 14135369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).