2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid

C22H22O7 — CID 102464852

IUPAC2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2cc(CC(=O)O)ccc2C)c1OC
InChIInChI=1S/C22H22O7/c1-14-7-8-15(12-20(24)25)11-17(14)18(23)13-29-21(26)10-9-16-5-4-6-19(27-2)22(16)28-3/h4-11H,12-13H2,1-3H3,(H,24,25)/b10-9+
InChIKeyOASYCIAELMZOGT-MDZDMXLPSA-N
MW398.41 g/mol
LogP3.08
Rot. Bonds9

About 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid

2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid (PubChem CID 102464852) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
PubChem CID102464852
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2cc(CC(=O)O)ccc2C)c1OC
InChIInChI=1S/C22H22O7/c1-14-7-8-15(12-20(24)25)11-17(14)18(23)13-29-21(26)10-9-16-5-4-6-19(27-2)22(16)28-3/h4-11H,12-13H2,1-3H3,(H,24,25)/b10-9+
InChIKeyOASYCIAELMZOGT-MDZDMXLPSA-N
XLogP3.08
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
2-[3-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464849
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849600
2-(4-methoxyphenyl)ethyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845885
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid (CID 102464852) is 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid is COc1cccc(/C=C/C(=O)OCC(=O)c2cc(CC(=O)O)ccc2C)c1OC.
What is the InChIKey of 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
The InChIKey is OASYCIAELMZOGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22O7/c1-14-7-8-15(12-20(24)25)11-17(14)18(23)13-29-21(26)10-9-16-5-4-6-19(27-2)22(16)28-3/h4-11H,12-13H2,1-3H3,(H,24,25)/b10-9+.
What are the key properties of 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid?
2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid has a molecular weight of 398.41 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid is sourced from PubChem (CID 102464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).