5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C17H18ClNO4 — CID 119226257

IUPAC5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)(C)c2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-10-14(15(20)21)8-13(23-10)9-19-16(22)17(2,3)11-5-4-6-12(18)7-11/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyFJLBWCGLYWLPOH-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.53
Rot. Bonds5

About 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226257) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226257
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)(C)c2cccc(Cl)c2)cc1C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-10-14(15(20)21)8-13(23-10)9-19-16(22)17(2,3)11-5-4-6-12(18)7-11/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyFJLBWCGLYWLPOH-UHFFFAOYSA-N
XLogP3.53
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245730
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
2-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 110437648
2-(3-chlorophenyl)-N-(2-hydroxyethyl)-2-methylpropanamide
CID 110437674
2-(3-chlorophenyl)-2-methyl-N-propylpropanamide
CID 110437628
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
2-(3-chlorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 110437654
5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 122107716
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226257) is 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(C)(C)c2cccc(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is FJLBWCGLYWLPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-10-14(15(20)21)8-13(23-10)9-19-16(22)17(2,3)11-5-4-6-12(18)7-11/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 335.79 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).