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

C25H27FO5 — CID 175426397

IUPAC6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid
SMILESCC(C)=CCc1c(OC2CCOCC2)cc(C=Cc2ccc(F)cc2)c(C(=O)O)c1O
InChIInChI=1S/C25H27FO5/c1-16(2)3-10-21-22(31-20-11-13-30-14-12-20)15-18(23(24(21)27)25(28)29)7-4-17-5-8-19(26)9-6-17/h3-9,15,20,27H,10-14H2,1-2H3,(H,28,29)
InChIKeySKIJWXJEVLTLIR-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.47
Rot. Bonds7

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

6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid (PubChem CID 175426397) has the molecular formula C25H27FO5 and a molecular weight of 426.48 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid
PubChem CID175426397
Molecular FormulaC25H27FO5
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid
SMILESCC(C)=CCc1c(OC2CCOCC2)cc(C=Cc2ccc(F)cc2)c(C(=O)O)c1O
InChIInChI=1S/C25H27FO5/c1-16(2)3-10-21-22(31-20-11-13-30-14-12-20)15-18(23(24(21)27)25(28)29)7-4-17-5-8-19(26)9-6-17/h3-9,15,20,27H,10-14H2,1-2H3,(H,28,29)
InChIKeySKIJWXJEVLTLIR-UHFFFAOYSA-N
XLogP5.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
CID 163207634
4-(2-fluoroethoxy)-6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
CID 175207108
4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
CID 175207103
2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 175207102
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207572
2-fluoro-6-(oxan-4-yloxy)benzoic acid
CID 79511239
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
CID 86345145
methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207576
4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
CID 175696041
2-amino-6-(oxan-4-yloxy)benzoic acid
CID 107341552

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid (CID 175426397) is 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid is CC(C)=CCc1c(OC2CCOCC2)cc(C=Cc2ccc(F)cc2)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid?
The InChIKey is SKIJWXJEVLTLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO5/c1-16(2)3-10-21-22(31-20-11-13-30-14-12-20)15-18(23(24(21)27)25(28)29)7-4-17-5-8-19(26)9-6-17/h3-9,15,20,27H,10-14H2,1-2H3,(H,28,29).
What are the key properties of 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid?
6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 175426397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).