3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid

C20H22O5 — CID 67305784

IUPAC3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid
SMILESCOCCCOc1cc(/C=C/c2ccccc2OC)cc(C(=O)O)c1
InChIInChI=1S/C20H22O5/c1-23-10-5-11-25-18-13-15(12-17(14-18)20(21)22)8-9-16-6-3-4-7-19(16)24-2/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyAIEXRVSHLUPDMG-CMDGGOBGSA-N
MW342.39 g/mol
LogP3.98
Rot. Bonds9

About 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid

3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid (PubChem CID 67305784) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid
PubChem CID67305784
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid
SMILESCOCCCOc1cc(/C=C/c2ccccc2OC)cc(C(=O)O)c1
InChIInChI=1S/C20H22O5/c1-23-10-5-11-25-18-13-15(12-17(14-18)20(21)22)8-9-16-6-3-4-7-19(16)24-2/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyAIEXRVSHLUPDMG-CMDGGOBGSA-N
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid?
The IUPAC name of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid (CID 67305784) is 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid.
What is the SMILES notation for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid?
The canonical SMILES for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid is COCCCOc1cc(/C=C/c2ccccc2OC)cc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid?
The InChIKey is AIEXRVSHLUPDMG-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22O5/c1-23-10-5-11-25-18-13-15(12-17(14-18)20(21)22)8-9-16-6-3-4-7-19(16)24-2/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,21,22)/b9-8+.
What are the key properties of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid?
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid is sourced from PubChem (CID 67305784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).