2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid

C16H13FO4 — CID 122183158

IUPAC2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C16H13FO4/c1-21-13-8-11(15(16(19)20)14(18)9-13)6-5-10-3-2-4-12(17)7-10/h2-9,18H,1H3,(H,19,20)/b6-5+
InChIKeyQMJVZTQXRXTWRO-AATRIKPKSA-N
MW288.27 g/mol
LogP3.41
Rot. Bonds4

About 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid

2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid (PubChem CID 122183158) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid
PubChem CID122183158
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C16H13FO4/c1-21-13-8-11(15(16(19)20)14(18)9-13)6-5-10-3-2-4-12(17)7-10/h2-9,18H,1H3,(H,19,20)/b6-5+
InChIKeyQMJVZTQXRXTWRO-AATRIKPKSA-N
XLogP3.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626584
methyl 2-hydroxy-4-methoxy-6-[2-(3-methylphenyl)ethenyl]benzoate
CID 154074873
1-fluoro-3-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 89327803
4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
CID 175696041
5-[(E)-2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 44563802
5-[2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75071270
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
[2-[2-(3-fluorophenyl)ethenyl]phenyl] methyl carbonate
CID 91418550
methyl 2-[2-(2,6-dimethoxyphenyl)ethenyl]-6-hydroxy-4-methoxybenzoate
CID 154074888
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid (CID 122183158) is 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid is COc1cc(O)c(C(=O)O)c(/C=C/c2cccc(F)c2)c1.
What is the InChIKey of 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid?
The InChIKey is QMJVZTQXRXTWRO-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13FO4/c1-21-13-8-11(15(16(19)20)14(18)9-13)6-5-10-3-2-4-12(17)7-10/h2-9,18H,1H3,(H,19,20)/b6-5+.
What are the key properties of 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid?
2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-fluorophenyl)ethenyl]-6-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 122183158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).