(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate

C26H24O8 — CID 54180163

IUPAC(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate
SMILESCOc1ccc(COC(=O)CCc2ccc(OC(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)cc1
InChIInChI=1S/C26H24O8/c1-32-20-8-2-19(3-9-20)16-33-25(30)12-6-18-5-11-24(23(29)15-18)34-26(31)13-7-17-4-10-21(27)22(28)14-17/h2-5,7-11,13-15,27-29H,6,12,16H2,1H3
InChIKeyPBFQFOXWWURFBA-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.11
Rot. Bonds9

About (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate

(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate (PubChem CID 54180163) has the molecular formula C26H24O8 and a molecular weight of 464.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate
PubChem CID54180163
Molecular FormulaC26H24O8
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate
SMILESCOc1ccc(COC(=O)CCc2ccc(OC(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)cc1
InChIInChI=1S/C26H24O8/c1-32-20-8-2-19(3-9-20)16-33-25(30)12-6-18-5-11-24(23(29)15-18)34-26(31)13-7-17-4-10-21(27)22(28)14-17/h2-5,7-11,13-15,27-29H,6,12,16H2,1H3
InChIKeyPBFQFOXWWURFBA-UHFFFAOYSA-N
XLogP4.11
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 176849426
[4-[(dihydroxyamino)oxymethyl]phenyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 89151554
ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
CID 72966722
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
CID 11152473
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate (CID 54180163) is (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate is COc1ccc(COC(=O)CCc2ccc(OC(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate?
The InChIKey is PBFQFOXWWURFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O8/c1-32-20-8-2-19(3-9-20)16-33-25(30)12-6-18-5-11-24(23(29)15-18)34-26(31)13-7-17-4-10-21(27)22(28)14-17/h2-5,7-11,13-15,27-29H,6,12,16H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate?
(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate has a molecular weight of 464.47 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate is sourced from PubChem (CID 54180163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).