2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid

C22H24O8 — CID 91163729

IUPAC2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1ccc(COc2c(OC)ccc(C=CC(=O)O)c2C(C)C(=O)O)cc1OC
InChIInChI=1S/C22H24O8/c1-13(22(25)26)20-15(7-10-19(23)24)6-9-17(28-3)21(20)30-12-14-5-8-16(27-2)18(11-14)29-4/h5-11,13H,12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyJNHHWWKXKJWLTR-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.58
Rot. Bonds10

About 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid

2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid (PubChem CID 91163729) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid
PubChem CID91163729
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1ccc(COc2c(OC)ccc(C=CC(=O)O)c2C(C)C(=O)O)cc1OC
InChIInChI=1S/C22H24O8/c1-13(22(25)26)20-15(7-10-19(23)24)6-9-17(28-3)21(20)30-12-14-5-8-16(27-2)18(11-14)29-4/h5-11,13H,12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyJNHHWWKXKJWLTR-UHFFFAOYSA-N
XLogP3.58
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(4-ethoxyphenyl)methoxy]-2,3,5-trimethoxyphenyl]prop-2-enoic acid
CID 141140361
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 147754129
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
(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
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid (CID 91163729) is 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid is COc1ccc(COc2c(OC)ccc(C=CC(=O)O)c2C(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid?
The InChIKey is JNHHWWKXKJWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-13(22(25)26)20-15(7-10-19(23)24)6-9-17(28-3)21(20)30-12-14-5-8-16(27-2)18(11-14)29-4/h5-11,13H,12H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid?
2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 91163729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).