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

C22H22F2O4 — CID 175207108

IUPAC4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCC(C)=CCc1c(OCCF)cc(C=Cc2ccc(F)cc2)c(C(=O)O)c1O
InChIInChI=1S/C22H22F2O4/c1-14(2)3-10-18-19(28-12-11-23)13-16(20(21(18)25)22(26)27)7-4-15-5-8-17(24)9-6-15/h3-9,13,25H,10-12H2,1-2H3,(H,26,27)
InChIKeyOEHBCMLPMKOZFX-UHFFFAOYSA-N
MW388.41 g/mol
LogP5.26
Rot. Bonds8

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

4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 175207108) has the molecular formula C22H22F2O4 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
PubChem CID175207108
Molecular FormulaC22H22F2O4
Molecular Weight388.41 g/mol
Exact Mass388.15
IUPAC Name4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCC(C)=CCc1c(OCCF)cc(C=Cc2ccc(F)cc2)c(C(=O)O)c1O
InChIInChI=1S/C22H22F2O4/c1-14(2)3-10-18-19(28-12-11-23)13-16(20(21(18)25)22(26)27)7-4-15-5-8-17(24)9-6-15/h3-9,13,25H,10-12H2,1-2H3,(H,26,27)
InChIKeyOEHBCMLPMKOZFX-UHFFFAOYSA-N
XLogP5.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 55.26
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

4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 175202274
6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
CID 163207634
2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 175207102
6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid
CID 175426397
methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207576
4-(2-fluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-3-methylbenzoic acid
CID 175426387
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
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
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)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (CID 175207108) is 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid is CC(C)=CCc1c(OCCF)cc(C=Cc2ccc(F)cc2)c(C(=O)O)c1O.
What is the InChIKey of 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is OEHBCMLPMKOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O4/c1-14(2)3-10-18-19(28-12-11-23)13-16(20(21(18)25)22(26)27)7-4-15-5-8-17(24)9-6-15/h3-9,13,25H,10-12H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 388.41 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 175207108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).