2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

C20H22O8 — CID 139651437

IUPAC2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(Oc2c(OC)cccc2OC)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H22O8/c1-23-13-7-6-8-14(24-2)19(13)28-17(20(21)22)11-12-9-15(25-3)18(27-5)16(10-12)26-4/h6-11H,1-5H3,(H,21,22)
InChIKeyVCRKWJUJTGMGJW-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.23
Rot. Bonds9

About 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 139651437) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID139651437
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(Oc2c(OC)cccc2OC)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H22O8/c1-23-13-7-6-8-14(24-2)19(13)28-17(20(21)22)11-12-9-15(25-3)18(27-5)16(10-12)26-4/h6-11H,1-5H3,(H,21,22)
InChIKeyVCRKWJUJTGMGJW-UHFFFAOYSA-N
XLogP3.23
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
(E)-3-(2-acetyloxy-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873188
2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 139651224

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 139651437) is 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1cc(C=C(Oc2c(OC)cccc2OC)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is VCRKWJUJTGMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-23-13-7-6-8-14(24-2)19(13)28-17(20(21)22)11-12-9-15(25-3)18(27-5)16(10-12)26-4/h6-11H,1-5H3,(H,21,22).
What are the key properties of 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 390.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).