5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid

C17H18FNO4 — CID 119226912

IUPAC5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)CC(C)c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C17H18FNO4/c1-10(12-3-5-13(18)6-4-12)7-16(20)19-9-14-8-15(17(21)22)11(2)23-14/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCLIRHTRBHJCVLP-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.24
Rot. Bonds6

About 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226912) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226912
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)CC(C)c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C17H18FNO4/c1-10(12-3-5-13(18)6-4-12)7-16(20)19-9-14-8-15(17(21)22)11(2)23-14/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCLIRHTRBHJCVLP-UHFFFAOYSA-N
XLogP3.24
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2344971
5-Morpholin-4-ylmethyl-2-phenyl-furan-3-carboxylic acid
CID 672004
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
2-Diethylaminomethyl-5-phenyl-furan-3-carboxylic acid
CID 844978
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584557
5-({[(2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)-3-furoic acid
CID 674054
4-[(4-Methoxy-benzoylamino)-methyl]-2,5-dimethyl-furan-3-carboxylic acid
CID 976702
[2-(Benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2645865
[2-Oxo-2-(1-phenylethylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4426252
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 6915233
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 596838
5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226737

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226912) is 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)CC(C)c2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CLIRHTRBHJCVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-10(12-3-5-13(18)6-4-12)7-16(20)19-9-14-8-15(17(21)22)11(2)23-14/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluorophenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).