4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid

C23H22F4O4 — CID 175202274

IUPAC4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
SMILESCC(C)=CCc1c(OCCF)cc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O
InChIInChI=1S/C23H22F4O4/c1-14(2)3-10-18-19(31-12-11-24)13-16(20(21(18)28)22(29)30)7-4-15-5-8-17(9-6-15)23(25,26)27/h3-9,13,28H,10-12H2,1-2H3,(H,29,30)
InChIKeyIJZYNKHSBVFEBI-UHFFFAOYSA-N
MW438.42 g/mol
LogP6.14
Rot. Bonds8

About 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid

4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid (PubChem CID 175202274) has the molecular formula C23H22F4O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
PubChem CID175202274
Molecular FormulaC23H22F4O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
SMILESCC(C)=CCc1c(OCCF)cc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O
InChIInChI=1S/C23H22F4O4/c1-14(2)3-10-18-19(31-12-11-24)13-16(20(21(18)28)22(29)30)7-4-15-5-8-17(9-6-15)23(25,26)27/h3-9,13,28H,10-12H2,1-2H3,(H,29,30)
InChIKeyIJZYNKHSBVFEBI-UHFFFAOYSA-N
XLogP6.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 175207102
4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
CID 175207108
methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207576
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207572
6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
CID 163207634
methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207640
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate
CID 175202278
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
CID 86345145
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid (CID 175202274) is 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid is CC(C)=CCc1c(OCCF)cc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O.
What is the InChIKey of 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
The InChIKey is IJZYNKHSBVFEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4O4/c1-14(2)3-10-18-19(31-12-11-24)13-16(20(21(18)28)22(29)30)7-4-15-5-8-17(9-6-15)23(25,26)27/h3-9,13,28H,10-12H2,1-2H3,(H,29,30).
What are the key properties of 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid?
4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 175202274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).