4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid

C16H15FO4 — CID 104651443

IUPAC4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCOc1ccccc1F
InChIInChI=1S/C16H15FO4/c1-11-10-12(16(18)19)6-7-14(11)20-8-9-21-15-5-3-2-4-13(15)17/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyJEQRRPRFMDUDSD-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.29
Rot. Bonds6

About 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid

4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid (PubChem CID 104651443) has the molecular formula C16H15FO4 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
PubChem CID104651443
Molecular FormulaC16H15FO4
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCOc1ccccc1F
InChIInChI=1S/C16H15FO4/c1-11-10-12(16(18)19)6-7-14(11)20-8-9-21-15-5-3-2-4-13(15)17/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyJEQRRPRFMDUDSD-UHFFFAOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[2-(2-fluorophenoxy)ethoxy]-3-methoxy-5-methylbenzoic acid
CID 145364125
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid (CID 104651443) is 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OCCOc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid?
The InChIKey is JEQRRPRFMDUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4/c1-11-10-12(16(18)19)6-7-14(11)20-8-9-21-15-5-3-2-4-13(15)17/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid?
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid has a molecular weight of 290.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 104651443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).