2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

C22H26O9 — CID 70284395

IUPAC2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(OC)c1OC.COc1ccc(OC)c(CC(=O)O)c1
InChIInChI=1S/C12H14O5.C10H12O4/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3;1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h4-7H,1-3H3,(H,13,14);3-5H,6H2,1-2H3,(H,11,12)/b7-5+;
InChIKeyJSJCITQGLCQJJK-GZOLSCHFSA-N
MW434.44 g/mol
LogP3.14
Rot. Bonds9

About 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 70284395) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
PubChem CID70284395
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(OC)c1OC.COc1ccc(OC)c(CC(=O)O)c1
InChIInChI=1S/C12H14O5.C10H12O4/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3;1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h4-7H,1-3H3,(H,13,14);3-5H,6H2,1-2H3,(H,11,12)/b7-5+;
InChIKeyJSJCITQGLCQJJK-GZOLSCHFSA-N
XLogP3.14
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4015229
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
2-[6-methoxy-2-methyl-3-[(2,3,4-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 54456864
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-5-(2,3,4-trimethoxyphenyl)pent-4-enoic acid
CID 86665806

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (CID 70284395) is 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)c(OC)c1OC.COc1ccc(OC)c(CC(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is JSJCITQGLCQJJK-GZOLSCHFSA-N. The full InChI is InChI=1S/C12H14O5.C10H12O4/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3;1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h4-7H,1-3H3,(H,13,14);3-5H,6H2,1-2H3,(H,11,12)/b7-5+;.
What are the key properties of 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 434.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70284395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).