4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid

C20H22FNO4 — CID 91356494

IUPAC4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid
SMILESCc1c(F)cccc1-c1ccc(C(=O)O)cc1OCCN1CCOCC1
InChIInChI=1S/C20H22FNO4/c1-14-16(3-2-4-18(14)21)17-6-5-15(20(23)24)13-19(17)26-12-9-22-7-10-25-11-8-22/h2-6,13H,7-12H2,1H3,(H,23,24)
InChIKeyYWTXPXOCCJJGSJ-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.21
Rot. Bonds6

About 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid

4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid (PubChem CID 91356494) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid
PubChem CID91356494
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid
SMILESCc1c(F)cccc1-c1ccc(C(=O)O)cc1OCCN1CCOCC1
InChIInChI=1S/C20H22FNO4/c1-14-16(3-2-4-18(14)21)17-6-5-15(20(23)24)13-19(17)26-12-9-22-7-10-25-11-8-22/h2-6,13H,7-12H2,1H3,(H,23,24)
InChIKeyYWTXPXOCCJJGSJ-UHFFFAOYSA-N
XLogP3.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid?
The IUPAC name of 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid (CID 91356494) is 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid.
What is the SMILES notation for 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid?
The canonical SMILES for 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid is Cc1c(F)cccc1-c1ccc(C(=O)O)cc1OCCN1CCOCC1.
What is the InChIKey of 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid?
The InChIKey is YWTXPXOCCJJGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-14-16(3-2-4-18(14)21)17-6-5-15(20(23)24)13-19(17)26-12-9-22-7-10-25-11-8-22/h2-6,13H,7-12H2,1H3,(H,23,24).
What are the key properties of 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid?
4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid is sourced from PubChem (CID 91356494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).