4-butoxy-5-cyclopropyl-2-fluorobenzoic acid

C14H17FO3 — CID 86703758

IUPAC4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
SMILESCCCCOc1cc(F)c(C(=O)O)cc1C1CC1
InChIInChI=1S/C14H17FO3/c1-2-3-6-18-13-8-12(15)11(14(16)17)7-10(13)9-4-5-9/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeySJHVMZIQQBXTIF-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.58
Rot. Bonds6

About 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid

4-butoxy-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 86703758) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID86703758
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
SMILESCCCCOc1cc(F)c(C(=O)O)cc1C1CC1
InChIInChI=1S/C14H17FO3/c1-2-3-6-18-13-8-12(15)11(14(16)17)7-10(13)9-4-5-9/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeySJHVMZIQQBXTIF-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.58
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

4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-cyclopropyl-4-[[3-[1-(3,5-dichlorophenyl)-2-methoxyethyl]azetidin-1-yl]methoxy]-2-fluorobenzoic acid
CID 146461907
2-butoxy-4-ethylbenzoic acid
CID 174580616
4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
CID 118353727
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
2-butoxy-5-methoxybenzoic acid
CID 43213162
4-decoxy-2-hexoxybenzoic acid
CID 141156533
3-[3-(butoxycarbonylamino)propoxy]-2-cyclopropyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 155698498

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid (CID 86703758) is 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid is CCCCOc1cc(F)c(C(=O)O)cc1C1CC1.
What is the InChIKey of 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is SJHVMZIQQBXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-2-3-6-18-13-8-12(15)11(14(16)17)7-10(13)9-4-5-9/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid?
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 86703758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).