3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid

C12H14ClNO4 — CID 62231321

IUPAC3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
SMILESCC(C)Oc1ccc(NC(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO4/c1-7(2)18-10-4-3-8(5-9(10)13)14-11(15)6-12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJOTHNFLANPEQOG-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.54
Rot. Bonds5

About 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid

3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid (PubChem CID 62231321) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
PubChem CID62231321
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
SMILESCC(C)Oc1ccc(NC(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO4/c1-7(2)18-10-4-3-8(5-9(10)13)14-11(15)6-12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJOTHNFLANPEQOG-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylamino)butanamide
CID 60840814
5-bromo-N-(3-chloro-4-propan-2-yloxyphenyl)pentanamide
CID 107908992
6-amino-N-(3-chloro-4-propan-2-yloxyphenyl)hexanamide
CID 43712013
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
N-(3-chloro-4-propan-2-yloxyphenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 75423665
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
CID 79024527
4-amino-N-(3-chloro-4-propan-2-yloxyphenyl)benzamide
CID 43712010
3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 43715511
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
4-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 81230238

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid (CID 62231321) is 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid is CC(C)Oc1ccc(NC(=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid?
The InChIKey is JOTHNFLANPEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(2)18-10-4-3-8(5-9(10)13)14-11(15)6-12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid?
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62231321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).