4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

C26H29FO4 — CID 175207103

IUPAC4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESC=C(c1ccc(F)cc1)c1cc(OC2CCCCC2)c(CC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C26H29FO4/c1-16(2)9-14-21-23(31-20-7-5-4-6-8-20)15-22(24(25(21)28)26(29)30)17(3)18-10-12-19(27)13-11-18/h9-13,15,20,28H,3-8,14H2,1-2H3,(H,29,30)
InChIKeySNSIKAZNXWJRPR-UHFFFAOYSA-N
MW424.51 g/mol
LogP6.51
Rot. Bonds7

About 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 175207103) has the molecular formula C26H29FO4 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
PubChem CID175207103
Molecular FormulaC26H29FO4
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESC=C(c1ccc(F)cc1)c1cc(OC2CCCCC2)c(CC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C26H29FO4/c1-16(2)9-14-21-23(31-20-7-5-4-6-8-20)15-22(24(25(21)28)26(29)30)17(3)18-10-12-19(27)13-11-18/h9-13,15,20,28H,3-8,14H2,1-2H3,(H,29,30)
InChIKeySNSIKAZNXWJRPR-UHFFFAOYSA-N
XLogP6.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-(oxan-4-yloxy)benzoic acid
CID 175426397
6-[(E)-2-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)-4-propan-2-yloxybenzoic acid
CID 163207634
3-cyclopentyloxy-N-(4-fluorophenyl)-4-methoxybenzamide
CID 10404302
5-cyclopentyloxy-2-fluoro-4-methoxybenzoic acid
CID 22145848
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
2-amino-6-cyclobutyloxy-3-fluorobenzoic acid
CID 83215642
2-cyano-N-(2-cyclopentyloxy-5-fluorophenyl)acetamide
CID 168522226
2-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
CID 5092280
5-[(2-cyclopentyloxy-4-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 146137008
S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate
CID 87331455

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (CID 175207103) is 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid is C=C(c1ccc(F)cc1)c1cc(OC2CCCCC2)c(CC=C(C)C)c(O)c1C(=O)O.
What is the InChIKey of 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is SNSIKAZNXWJRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO4/c1-16(2)9-14-21-23(31-20-7-5-4-6-8-20)15-22(24(25(21)28)26(29)30)17(3)18-10-12-19(27)13-11-18/h9-13,15,20,28H,3-8,14H2,1-2H3,(H,29,30).
What are the key properties of 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid?
4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 424.51 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-6-[1-(4-fluorophenyl)ethenyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 175207103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).