5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid

C16H22FNO5 — CID 119109702

IUPAC5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOCCOc1ccc(F)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H22FNO5/c1-16(2,10-15(20)21)9-14(19)18-12-8-11(17)4-5-13(12)23-7-6-22-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKRXJKKNWHMBYLZ-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.68
Rot. Bonds9

About 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 119109702) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID119109702
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOCCOc1ccc(F)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H22FNO5/c1-16(2,10-15(20)21)9-14(19)18-12-8-11(17)4-5-13(12)23-7-6-22-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKRXJKKNWHMBYLZ-UHFFFAOYSA-N
XLogP2.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062060
4-amino-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]pentanamide
CID 120561554
N-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 110776589
4-amino-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]pentanamide;hydrochloride
CID 120561553
5-(5-acetamido-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27155299
5-[5-(dimethylcarbamoyl)-2-ethoxyanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119148530
N-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119756535
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322
3-(4-fluorophenyl)sulfanyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
CID 112765270
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
3-(2-chlorophenyl)-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]but-2-enamide
CID 72685113
2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 52847984

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 119109702) is 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid is COCCOc1ccc(F)cc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KRXJKKNWHMBYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-16(2,10-15(20)21)9-14(19)18-12-8-11(17)4-5-13(12)23-7-6-22-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 327.35 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 119109702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).