3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid

C18H18FNO3 — CID 68733191

IUPAC3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(N3CCOCC3)c2)c(F)c1
InChIInChI=1S/C18H18FNO3/c1-12-2-3-16(17(19)8-12)13-9-14(18(21)22)11-15(10-13)20-4-6-23-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22)
InChIKeyODBMMSRBYUYAGG-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.34
Rot. Bonds3

About 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid

3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid (PubChem CID 68733191) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid
PubChem CID68733191
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(N3CCOCC3)c2)c(F)c1
InChIInChI=1S/C18H18FNO3/c1-12-2-3-16(17(19)8-12)13-9-14(18(21)22)11-15(10-13)20-4-6-23-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22)
InChIKeyODBMMSRBYUYAGG-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid (CID 68733191) is 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(N3CCOCC3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid?
The InChIKey is ODBMMSRBYUYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-2-3-16(17(19)8-12)13-9-14(18(21)22)11-15(10-13)20-4-6-23-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid?
3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 68733191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).