2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid

C16H15FO3 — CID 107908458

IUPAC2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
SMILESCCc1ccc(OCc2cc(F)ccc2C(=O)O)cc1
InChIInChI=1S/C16H15FO3/c1-2-11-3-6-14(7-4-11)20-10-12-9-13(17)5-8-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMDJVDAPRQJYWHB-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.67
Rot. Bonds5

About 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid

2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid (PubChem CID 107908458) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
PubChem CID107908458
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
SMILESCCc1ccc(OCc2cc(F)ccc2C(=O)O)cc1
InChIInChI=1S/C16H15FO3/c1-2-11-3-6-14(7-4-11)20-10-12-9-13(17)5-8-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMDJVDAPRQJYWHB-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(4-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 104637832
4-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 104637795
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
1-chloro-2-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 102620565
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 107671314
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid (CID 107908458) is 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid is CCc1ccc(OCc2cc(F)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid?
The InChIKey is MDJVDAPRQJYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c1-2-11-3-6-14(7-4-11)20-10-12-9-13(17)5-8-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid?
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid has a molecular weight of 274.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107908458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).