4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid

C16H14F2O4 — CID 67116046

IUPAC4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
SMILESCCc1cc(OC)c(Oc2ccc(C(=O)O)cc2F)cc1F
InChIInChI=1S/C16H14F2O4/c1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyIBLDXHNDBHGWOS-UHFFFAOYSA-N
MW308.28 g/mol
LogP4.03
Rot. Bonds5

About 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid

4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid (PubChem CID 67116046) has the molecular formula C16H14F2O4 and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
PubChem CID67116046
Molecular FormulaC16H14F2O4
Molecular Weight308.28 g/mol
Exact Mass308.09
IUPAC Name4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
SMILESCCc1cc(OC)c(Oc2ccc(C(=O)O)cc2F)cc1F
InChIInChI=1S/C16H14F2O4/c1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyIBLDXHNDBHGWOS-UHFFFAOYSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
CID 67116242
4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid;4-[4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoyl]piperazine-2,6-dione;piperidine-3,5-dione;hydrochloride
CID 157155852
3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
CID 28604637
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43233816
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid?
The IUPAC name of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid (CID 67116046) is 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid?
The canonical SMILES for 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid is CCc1cc(OC)c(Oc2ccc(C(=O)O)cc2F)cc1F.
What is the InChIKey of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid?
The InChIKey is IBLDXHNDBHGWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4/c1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18/h4-8H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid?
4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid has a molecular weight of 308.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 67116046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).