4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid

C15H18FNO5 — CID 119352903

IUPAC4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)NCCCC(=O)O)cc1F
InChIInChI=1S/C15H18FNO5/c1-22-13-6-4-10(9-11(13)16)12(18)5-7-14(19)17-8-2-3-15(20)21/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyCCGVUEQSSJLPOR-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.78
Rot. Bonds9

About 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid

4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 119352903) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
PubChem CID119352903
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)NCCCC(=O)O)cc1F
InChIInChI=1S/C15H18FNO5/c1-22-13-6-4-10(9-11(13)16)12(18)5-7-14(19)17-8-2-3-15(20)21/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyCCGVUEQSSJLPOR-UHFFFAOYSA-N
XLogP1.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352843
N-[11-(3-fluoro-4-methoxyphenyl)-11-oxoundecyl]acetamide
CID 18434110
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874
4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 108795993
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 120686277
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid (CID 119352903) is 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid is COc1ccc(C(=O)CCC(=O)NCCCC(=O)O)cc1F.
What is the InChIKey of 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is CCGVUEQSSJLPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-22-13-6-4-10(9-11(13)16)12(18)5-7-14(19)17-8-2-3-15(20)21/h4,6,9H,2-3,5,7-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid?
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 311.31 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 119352903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).