2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid

C17H17ClN2O4 — CID 88595241

IUPAC2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N(Cl)C(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H17ClN2O4/c1-17(2,15(21)22)24-14-10-8-13(9-11-14)20(18)16(23)19-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,23)(H,21,22)
InChIKeyZIWBJZPHPFKRAI-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid

2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid (PubChem CID 88595241) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid
PubChem CID88595241
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N(Cl)C(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H17ClN2O4/c1-17(2,15(21)22)24-14-10-8-13(9-11-14)20(18)16(23)19-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,23)(H,21,22)
InChIKeyZIWBJZPHPFKRAI-UHFFFAOYSA-N
XLogP4.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 131878857
CID 131878857
1-chloro-1-methyl-3-phenylurea
CID 173170547
2-methyl-2-[4-[(4-methylbenzoyl)amino]phenoxy]propanoic acid
CID 118097919
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
CID 20994189
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
N-(4-bromophenyl)-2-methyl-2-phenoxypropanamide
CID 11858792
3-chloro-2-methyl-2-phenoxy-N-phenylpropanamide
CID 70262105
2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
CID 68886637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid (CID 88595241) is 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(N(Cl)C(=O)Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZIWBJZPHPFKRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-17(2,15(21)22)24-14-10-8-13(9-11-14)20(18)16(23)19-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid?
2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 348.79 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro(phenylcarbamoyl)amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 88595241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).