4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid

C17H17FO3 — CID 63530478

IUPAC4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1ccc(OCc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C17H17FO3/c1-11(2)12-3-6-15(7-4-12)21-10-14-9-13(17(19)20)5-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyWLMMBKLQQBALQP-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.23
Rot. Bonds5

About 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid

4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid (PubChem CID 63530478) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
PubChem CID63530478
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1ccc(OCc2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C17H17FO3/c1-11(2)12-3-6-15(7-4-12)21-10-14-9-13(17(19)20)5-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyWLMMBKLQQBALQP-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
4-fluoro-3-[(4-propylphenoxy)methyl]benzoic acid
CID 63530139
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
3-[(4-chlorophenoxy)methyl]-4-fluorobenzamide
CID 64763801
1-fluoro-2-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60627565
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
CID 63075215
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
2-[1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethoxy]acetic acid
CID 71294679

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid (CID 63530478) is 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid is CC(C)c1ccc(OCc2cc(C(=O)O)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid?
The InChIKey is WLMMBKLQQBALQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-11(2)12-3-6-15(7-4-12)21-10-14-9-13(17(19)20)5-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid?
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 63530478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).