4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid

C17H14O4 — CID 59310556

IUPAC4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
SMILESCOC(=O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H14O4/c1-21-17(20)15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(18)19/h2-11H,1H3,(H,18,19)/b3-2+
InChIKeyPEVYPSRGVGMIDB-NSCUHMNNSA-N
MW282.30 g/mol
LogP3.34
Rot. Bonds4

About 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid

4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid (PubChem CID 59310556) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
PubChem CID59310556
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
SMILESCOC(=O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H14O4/c1-21-17(20)15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(18)19/h2-11H,1H3,(H,18,19)/b3-2+
InChIKeyPEVYPSRGVGMIDB-NSCUHMNNSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.34
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

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid (CID 59310556) is 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid is COC(=O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid?
The InChIKey is PEVYPSRGVGMIDB-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H14O4/c1-21-17(20)15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(18)19/h2-11H,1H3,(H,18,19)/b3-2+.
What are the key properties of 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid?
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 59310556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).