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

C16H15FO5 — CID 22683971

IUPAC4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C16H15FO5/c1-20-15-10-11(16(18)19)2-7-14(15)22-9-8-21-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyHDBFPDLLXAOEMA-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.99
Rot. Bonds7

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

4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid (PubChem CID 22683971) has the molecular formula C16H15FO5 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
PubChem CID22683971
Molecular FormulaC16H15FO5
Molecular Weight306.29 g/mol
Exact Mass306.09
IUPAC Name4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C16H15FO5/c1-20-15-10-11(16(18)19)2-7-14(15)22-9-8-21-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyHDBFPDLLXAOEMA-UHFFFAOYSA-N
XLogP2.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid (CID 22683971) is 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid?
The InChIKey is HDBFPDLLXAOEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO5/c1-20-15-10-11(16(18)19)2-7-14(15)22-9-8-21-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid?
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid has a molecular weight of 306.29 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 22683971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).