2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid

C24H22O12 — CID 46202731

IUPAC2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
SMILESCOc1cc(/C=C/C(=O)OC(C(=O)O)C(OC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)O)ccc1O
InChIInChI=1S/C24H22O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(27)35-21(23(29)30)22(24(31)32)36-20(28)10-6-14-4-8-16(26)18(12-14)34-2/h3-12,21-22,25-26H,1-2H3,(H,29,30)(H,31,32)/b9-5+,10-6+
InChIKeyRDGCNIQOPPEZSP-NXZHAISVSA-N
MW502.43 g/mol
LogP1.83
Rot. Bonds11

About 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid

2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid (PubChem CID 46202731) has the molecular formula C24H22O12 and a molecular weight of 502.43 g/mol. Its IUPAC name is 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
PubChem CID46202731
Molecular FormulaC24H22O12
Molecular Weight502.43 g/mol
Exact Mass502.11
IUPAC Name2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
SMILESCOc1cc(/C=C/C(=O)OC(C(=O)O)C(OC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)O)ccc1O
InChIInChI=1S/C24H22O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(27)35-21(23(29)30)22(24(31)32)36-20(28)10-6-14-4-8-16(26)18(12-14)34-2/h3-12,21-22,25-26H,1-2H3,(H,29,30)(H,31,32)/b9-5+,10-6+
InChIKeyRDGCNIQOPPEZSP-NXZHAISVSA-N
XLogP1.83
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid with MolForge

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Related Compounds

[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 123194182
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(1S)-1-(4-fluorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765911

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid?
The IUPAC name of 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid (CID 46202731) is 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid.
What is the SMILES notation for 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid?
The canonical SMILES for 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid is COc1cc(/C=C/C(=O)OC(C(=O)O)C(OC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)O)ccc1O.
What is the InChIKey of 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid?
The InChIKey is RDGCNIQOPPEZSP-NXZHAISVSA-N. The full InChI is InChI=1S/C24H22O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(27)35-21(23(29)30)22(24(31)32)36-20(28)10-6-14-4-8-16(26)18(12-14)34-2/h3-12,21-22,25-26H,1-2H3,(H,29,30)(H,31,32)/b9-5+,10-6+.
What are the key properties of 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid?
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid has a molecular weight of 502.43 g/mol, XLogP of 1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid is sourced from PubChem (CID 46202731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).