3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid

C18H23FO3 — CID 141398512

IUPAC3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid
SMILESCC1(C)CCCC(Oc2ccc(C(=O)O)c(F)c2C2CC2)C1
InChIInChI=1S/C18H23FO3/c1-18(2)9-3-4-12(10-18)22-14-8-7-13(17(20)21)16(19)15(14)11-5-6-11/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyGDSYHFKDDNWMAU-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.75
Rot. Bonds4

About 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid

3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid (PubChem CID 141398512) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid
PubChem CID141398512
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid
SMILESCC1(C)CCCC(Oc2ccc(C(=O)O)c(F)c2C2CC2)C1
InChIInChI=1S/C18H23FO3/c1-18(2)9-3-4-12(10-18)22-14-8-7-13(17(20)21)16(19)15(14)11-5-6-11/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyGDSYHFKDDNWMAU-UHFFFAOYSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid?
The IUPAC name of 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid (CID 141398512) is 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid.
What is the SMILES notation for 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid?
The canonical SMILES for 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid is CC1(C)CCCC(Oc2ccc(C(=O)O)c(F)c2C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid?
The InChIKey is GDSYHFKDDNWMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-18(2)9-3-4-12(10-18)22-14-8-7-13(17(20)21)16(19)15(14)11-5-6-11/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid?
3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid has a molecular weight of 306.38 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(3,3-dimethylcyclohexyl)oxy-2-fluorobenzoic acid is sourced from PubChem (CID 141398512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).