5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid

C16H16ClNO4 — CID 119246277

IUPAC5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C(=O)NCc1ccc(C(=O)O)o1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4/c1-16(2,10-3-5-11(17)6-4-10)15(21)18-9-12-7-8-13(22-12)14(19)20/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeySDJCFPSLGGJKFC-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.23
Rot. Bonds5

About 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119246277) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119246277
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C(=O)NCc1ccc(C(=O)O)o1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4/c1-16(2,10-3-5-11(17)6-4-10)15(21)18-9-12-7-8-13(22-12)14(19)20/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeySDJCFPSLGGJKFC-UHFFFAOYSA-N
XLogP3.23
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 79994106
5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245730
5-[[[2-methyl-2-(2-methylphenyl)propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246063
5-[[(2-methoxy-2-methylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 103925702
4-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 119168896
N-(2-amino-2-methylpropyl)-2-(4-chlorophenyl)-2-methylpropanamide
CID 119625738
5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 80550567
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
CID 63316509
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119165621
2-(4-chlorophenyl)-N-(2-hydroxypropyl)-2-methylpropanamide
CID 110466162
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid (CID 119246277) is 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid is CC(C)(C(=O)NCc1ccc(C(=O)O)o1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is SDJCFPSLGGJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-16(2,10-3-5-11(17)6-4-10)15(21)18-9-12-7-8-13(22-12)14(19)20/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).