2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid

C17H16O4 — CID 54188462

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
SMILESCOc1ccc(C=Cc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C17H16O4/c1-20-15-10-8-12(11-16(15)21-2)7-9-13-5-3-4-6-14(13)17(18)19/h3-11H,1-2H3,(H,18,19)
InChIKeyPGUJUJPMDYCVDK-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.57
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid

2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid (PubChem CID 54188462) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
PubChem CID54188462
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
SMILESCOc1ccc(C=Cc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C17H16O4/c1-20-15-10-8-12(11-16(15)21-2)7-9-13-5-3-4-6-14(13)17(18)19/h3-11H,1-2H3,(H,18,19)
InChIKeyPGUJUJPMDYCVDK-UHFFFAOYSA-N
XLogP3.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666642
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
2-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 54000159
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide
CID 178068620
5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 18991498
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid (CID 54188462) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid is COc1ccc(C=Cc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid?
The InChIKey is PGUJUJPMDYCVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-15-10-8-12(11-16(15)21-2)7-9-13-5-3-4-6-14(13)17(18)19/h3-11H,1-2H3,(H,18,19).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid?
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 54188462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).