4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid

C16H14ClFO3 — CID 63530976

IUPAC4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
SMILESCCc1cc(OCc2ccc(C(=O)O)cc2F)ccc1Cl
InChIInChI=1S/C16H14ClFO3/c1-2-10-7-13(5-6-14(10)17)21-9-12-4-3-11(16(19)20)8-15(12)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyJTVLUQQQAAXMGC-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.32
Rot. Bonds5

About 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid

4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid (PubChem CID 63530976) has the molecular formula C16H14ClFO3 and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
PubChem CID63530976
Molecular FormulaC16H14ClFO3
Molecular Weight308.74 g/mol
Exact Mass308.06
IUPAC Name4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
SMILESCCc1cc(OCc2ccc(C(=O)O)cc2F)ccc1Cl
InChIInChI=1S/C16H14ClFO3/c1-2-10-7-13(5-6-14(10)17)21-9-12-4-3-11(16(19)20)8-15(12)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyJTVLUQQQAAXMGC-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
4-chloro-3-ethylbenzoic acid
CID 21412279
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
3-amino-4-[(4-chloro-3-ethylphenoxy)methyl]benzamide
CID 43376930
4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102615075
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
4-[(4-amino-3-chlorophenoxy)methyl]-3-fluorobenzamide
CID 62111611

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid (CID 63530976) is 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid is CCc1cc(OCc2ccc(C(=O)O)cc2F)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid?
The InChIKey is JTVLUQQQAAXMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO3/c1-2-10-7-13(5-6-14(10)17)21-9-12-4-3-11(16(19)20)8-15(12)18/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid?
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid has a molecular weight of 308.74 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63530976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).