2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid

C22H33FO3 — CID 56616801

IUPAC2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid
SMILESCCC(CCCCc1cccc(F)c1)C1CC(CC(=O)O)CC(OC)C1
InChIInChI=1S/C22H33FO3/c1-3-18(9-5-4-7-16-8-6-10-20(23)12-16)19-11-17(14-22(24)25)13-21(15-19)26-2/h6,8,10,12,17-19,21H,3-5,7,9,11,13-15H2,1-2H3,(H,24,25)
InChIKeyVZFOSTWYQRZGJG-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.47
Rot. Bonds10

About 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid

2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid (PubChem CID 56616801) has the molecular formula C22H33FO3 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid
PubChem CID56616801
Molecular FormulaC22H33FO3
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid
SMILESCCC(CCCCc1cccc(F)c1)C1CC(CC(=O)O)CC(OC)C1
InChIInChI=1S/C22H33FO3/c1-3-18(9-5-4-7-16-8-6-10-20(23)12-16)19-11-17(14-22(24)25)13-21(15-19)26-2/h6,8,10,12,17-19,21H,3-5,7,9,11,13-15H2,1-2H3,(H,24,25)
InChIKeyVZFOSTWYQRZGJG-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-acetic acid
CID 2877764
2-[2-(4-Fluorophenyl)-4-methoxy-2-bicyclo[2.2.2]octanyl]acetic acid
CID 24945241
2-[9-(4-Fluorophenyl)-3-oxabicyclo[3.3.1]nonan-9-yl]acetic acid
CID 24945243
2-(4-(4-Fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-YL)acetic acid
CID 3253645
Diethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868958
Dimethyl 2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 660427
Dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225
2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid mono-sec-butyl ester
CID 3114052
sodium 2-[(1R,3R)-3-(3-hydroxy-7-phenylheptyl)cyclohexyl]acetate
CID 44366224
3-(Isopropoxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 2892220
{2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]tetrahydro-2H-pyran-4-yl}acetic acid
CID 17584038
Dimethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868560

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid?
The IUPAC name of 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid (CID 56616801) is 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid is CCC(CCCCc1cccc(F)c1)C1CC(CC(=O)O)CC(OC)C1.
What is the InChIKey of 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid?
The InChIKey is VZFOSTWYQRZGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO3/c1-3-18(9-5-4-7-16-8-6-10-20(23)12-16)19-11-17(14-22(24)25)13-21(15-19)26-2/h6,8,10,12,17-19,21H,3-5,7,9,11,13-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid?
2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid has a molecular weight of 364.50 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(3-fluorophenyl)heptan-3-yl]-5-methoxycyclohexyl]acetic acid is sourced from PubChem (CID 56616801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).