4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid

C15H17Cl2NO4 — CID 176898531

IUPAC4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid
SMILESCC1(C(=O)O)CC(NC(=O)Cc2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C15H17Cl2NO4/c1-15(14(20)21)8-11(4-5-22-15)18-13(19)6-9-2-3-10(16)7-12(9)17/h2-3,7,11H,4-6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyJFKLNOHCXJSXSY-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.67
Rot. Bonds4

About 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid

4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid (PubChem CID 176898531) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid
PubChem CID176898531
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Name4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid
SMILESCC1(C(=O)O)CC(NC(=O)Cc2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C15H17Cl2NO4/c1-15(14(20)21)8-11(4-5-22-15)18-13(19)6-9-2-3-10(16)7-12(9)17/h2-3,7,11H,4-6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyJFKLNOHCXJSXSY-UHFFFAOYSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-N-(4-phenylcyclohexyl)acetamide
CID 22076139
(4R)-1-acetyl-4-[[2-(2,4-dichlorophenyl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 171546092
N-(4-aminocyclohexyl)-2-(2,4-dichlorophenyl)acetamide;hydrochloride
CID 119474323
2-(2,4-dichlorophenyl)-N-(6-oxopiperidin-3-yl)acetamide
CID 62490404
2-(2,4-dichlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetamide
CID 46469925
N-cyclopropyl-3-[(2,4-dichlorophenyl)methylamino]propanamide
CID 78978000
N-[(2,5-dichlorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 113336602
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
2-(2-chlorophenyl)-N-(3,3-dimethylcyclopentyl)acetamide
CID 113345428
2-[2-(aminomethyl)phenyl]-N-(2,2-dimethyloxan-4-yl)acetamide
CID 83028620
2-(2-chloro-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110769934

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid (CID 176898531) is 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid is CC1(C(=O)O)CC(NC(=O)Cc2ccc(Cl)cc2Cl)CCO1.
What is the InChIKey of 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid?
The InChIKey is JFKLNOHCXJSXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-15(14(20)21)8-11(4-5-22-15)18-13(19)6-9-2-3-10(16)7-12(9)17/h2-3,7,11H,4-6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid?
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid has a molecular weight of 346.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methyloxane-2-carboxylic acid is sourced from PubChem (CID 176898531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).