3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid

C19H20FNO4 — CID 122029822

IUPAC3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(F)ccc2OCC2CCCO2)c1
InChIInChI=1S/C19H20FNO4/c20-15-6-7-18(25-12-16-5-2-8-24-16)17(10-15)21-11-13-3-1-4-14(9-13)19(22)23/h1,3-4,6-7,9-10,16,21H,2,5,8,11-12H2,(H,22,23)
InChIKeyIXSQZDHHPBMQLR-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.69
Rot. Bonds7

About 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid

3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid (PubChem CID 122029822) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid
PubChem CID122029822
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(F)ccc2OCC2CCCO2)c1
InChIInChI=1S/C19H20FNO4/c20-15-6-7-18(25-12-16-5-2-8-24-16)17(10-15)21-11-13-3-1-4-14(9-13)19(22)23/h1,3-4,6-7,9-10,16,21H,2,5,8,11-12H2,(H,22,23)
InChIKeyIXSQZDHHPBMQLR-UHFFFAOYSA-N
XLogP3.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
CID 122034176
N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
N-benzyl-2-[2-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54829468
5-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119125471
1-[4-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]piperidin-1-yl]ethanone
CID 97332544
4-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybenzoic acid
CID 167863131
5-fluoro-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2-carboxamide
CID 126794671
1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 167901145
N-[5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]thiophene-3-carboxamide
CID 95330766
4-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119321173
3-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2-methylbutanamide
CID 120500648

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid (CID 122029822) is 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid is O=C(O)c1cccc(CNc2cc(F)ccc2OCC2CCCO2)c1.
What is the InChIKey of 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid?
The InChIKey is IXSQZDHHPBMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c20-15-6-7-18(25-12-16-5-2-8-24-16)17(10-15)21-11-13-3-1-4-14(9-13)19(22)23/h1,3-4,6-7,9-10,16,21H,2,5,8,11-12H2,(H,22,23).
What are the key properties of 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid?
3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).