4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid

C17H16O4 — CID 15511507

IUPAC4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2ccc(C(=O)O)cc2)cc(OC)c1
InChIInChI=1S/C17H16O4/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)17(18)19/h3-11H,1-2H3,(H,18,19)/b4-3+
InChIKeyQYPKNQLYYWOQPY-ONEGZZNKSA-N
MW284.31 g/mol
LogP3.57
Rot. Bonds5

About 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid (PubChem CID 15511507) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
PubChem CID15511507
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2ccc(C(=O)O)cc2)cc(OC)c1
InChIInChI=1S/C17H16O4/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)17(18)19/h3-11H,1-2H3,(H,18,19)/b4-3+
InChIKeyQYPKNQLYYWOQPY-ONEGZZNKSA-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

4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360
bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid
CID 174054814
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid (CID 15511507) is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid is COc1cc(/C=C/c2ccc(C(=O)O)cc2)cc(OC)c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid?
The InChIKey is QYPKNQLYYWOQPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)17(18)19/h3-11H,1-2H3,(H,18,19)/b4-3+.
What are the key properties of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid?
4-[(E)-2-(3,5-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 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 15511507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).