5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H20FNO4 — CID 47062060

IUPAC5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCOc1cc(F)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H20FNO4/c1-4-21-12-7-10(16)5-6-11(12)17-13(18)8-15(2,3)9-14(19)20/h5-7H,4,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOMKDJUSFNAWTSB-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.05
Rot. Bonds7

About 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 47062060) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID47062060
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCOc1cc(F)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H20FNO4/c1-4-21-12-7-10(16)5-6-11(12)17-13(18)8-15(2,3)9-14(19)20/h5-7H,4,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOMKDJUSFNAWTSB-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethoxy-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604524
5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119109702
N-(2-ethoxy-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957990
5-[5-(dimethylcarbamoyl)-2-ethoxyanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119148530
1-(2-ethoxy-4-fluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754658
1-(2-ethoxy-4-fluorophenyl)-3-methoxyurea
CID 75415528
5-amino-N-(2-ethoxy-4-fluorophenyl)hexanamide
CID 82851234
3-(2-ethoxy-4-fluorophenyl)-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 111790631
N-(2-ethoxy-4-fluorophenyl)-2-naphthalen-1-yloxyacetamide
CID 112837285
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
3,5-dibromo-N-(2-ethoxy-4-fluorophenyl)benzamide
CID 107980262
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 47062060) is 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is CCOc1cc(F)ccc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OMKDJUSFNAWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-4-21-12-7-10(16)5-6-11(12)17-13(18)8-15(2,3)9-14(19)20/h5-7H,4,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 47062060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).