3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid

C19H20FNO4 — CID 122034176

IUPAC3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(F)cc2OC2CCOCC2)c1
InChIInChI=1S/C19H20FNO4/c20-15-4-5-17(18(11-15)25-16-6-8-24-9-7-16)21-12-13-2-1-3-14(10-13)19(22)23/h1-5,10-11,16,21H,6-9,12H2,(H,22,23)
InChIKeyKOPQLMJIDCLFTR-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.69
Rot. Bonds6

About 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid

3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid (PubChem CID 122034176) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
PubChem CID122034176
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(F)cc2OC2CCOCC2)c1
InChIInChI=1S/C19H20FNO4/c20-15-4-5-17(18(11-15)25-16-6-8-24-9-7-16)21-12-13-2-1-3-14(10-13)19(22)23/h1-5,10-11,16,21H,6-9,12H2,(H,22,23)
InChIKeyKOPQLMJIDCLFTR-UHFFFAOYSA-N
XLogP3.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid
CID 122029822
4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid
CID 122034174
3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid
CID 122031287
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-(oxan-4-yloxy)benzoic acid
CID 23149060
2-fluoro-6-(oxan-4-yloxy)benzoic acid
CID 79511239
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid
CID 177142976
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 120551363
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid (CID 122034176) is 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc(F)cc2OC2CCOCC2)c1.
What is the InChIKey of 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid?
The InChIKey is KOPQLMJIDCLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c20-15-4-5-17(18(11-15)25-16-6-8-24-9-7-16)21-12-13-2-1-3-14(10-13)19(22)23/h1-5,10-11,16,21H,6-9,12H2,(H,22,23).
What are the key properties of 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid?
3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid is sourced from PubChem (CID 122034176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).