3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid

C23H26O8 — CID 71699167

IUPAC3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
SMILESCOc1ccc(C/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC
InChIInChI=1S/C23H26O8/c1-27-17-10-8-15(12-19(17)29-3)6-5-7-22(24)31-21(23(25)26)14-16-9-11-18(28-2)20(13-16)30-4/h5,7-13,21H,6,14H2,1-4H3,(H,25,26)/b7-5+
InChIKeyMDHCBDSORIUFNR-FNORWQNLSA-N
MW430.45 g/mol
LogP3.06
Rot. Bonds11

About 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid

3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid (PubChem CID 71699167) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
PubChem CID71699167
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
SMILESCOc1ccc(C/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC
InChIInChI=1S/C23H26O8/c1-27-17-10-8-15(12-19(17)29-3)6-5-7-22(24)31-21(23(25)26)14-16-9-11-18(28-2)20(13-16)30-4/h5,7-13,21H,6,14H2,1-4H3,(H,25,26)/b7-5+
InChIKeyMDHCBDSORIUFNR-FNORWQNLSA-N
XLogP3.06
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699165
[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
CID 71698903
3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
CID 71652193
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 71654195
(Z)-7-(3,4-dimethoxyphenyl)hept-5-enoic acid
CID 146568350
ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
CID 125485267

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid (CID 71699167) is 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid is COc1ccc(C/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid?
The InChIKey is MDHCBDSORIUFNR-FNORWQNLSA-N. The full InChI is InChI=1S/C23H26O8/c1-27-17-10-8-15(12-19(17)29-3)6-5-7-22(24)31-21(23(25)26)14-16-9-11-18(28-2)20(13-16)30-4/h5,7-13,21H,6,14H2,1-4H3,(H,25,26)/b7-5+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid?
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid has a molecular weight of 430.45 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 71699167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).