3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid

C19H20FNO4 — CID 167967149

IUPAC3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid
SMILESCc1c(N)cc(-c2cc(F)ccc2OCC2CCOC2)cc1C(=O)O
InChIInChI=1S/C19H20FNO4/c1-11-15(19(22)23)6-13(7-17(11)21)16-8-14(20)2-3-18(16)25-10-12-4-5-24-9-12/h2-3,6-8,12H,4-5,9-10,21H2,1H3,(H,22,23)
InChIKeyOSCWTGWKCHGTFP-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.50
Rot. Bonds5

About 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid

3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid (PubChem CID 167967149) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid
PubChem CID167967149
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid
SMILESCc1c(N)cc(-c2cc(F)ccc2OCC2CCOC2)cc1C(=O)O
InChIInChI=1S/C19H20FNO4/c1-11-15(19(22)23)6-13(7-17(11)21)16-8-14(20)2-3-18(16)25-10-12-4-5-24-9-12/h2-3,6-8,12H,4-5,9-10,21H2,1H3,(H,22,23)
InChIKeyOSCWTGWKCHGTFP-UHFFFAOYSA-N
XLogP3.50
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid?
The IUPAC name of 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid (CID 167967149) is 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid?
The canonical SMILES for 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid is Cc1c(N)cc(-c2cc(F)ccc2OCC2CCOC2)cc1C(=O)O.
What is the InChIKey of 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid?
The InChIKey is OSCWTGWKCHGTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-11-15(19(22)23)6-13(7-17(11)21)16-8-14(20)2-3-18(16)25-10-12-4-5-24-9-12/h2-3,6-8,12H,4-5,9-10,21H2,1H3,(H,22,23).
What are the key properties of 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid?
3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid has a molecular weight of 345.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 167967149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).