ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate

C13H16ClNO3 — CID 60660611

IUPACethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(17)7-6-12(16)15-11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyMAZJEEKWPUUVHC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate

ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate (PubChem CID 60660611) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
PubChem CID60660611
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C13H16ClNO3/c1-3-18-13(17)7-6-12(16)15-11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyMAZJEEKWPUUVHC-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
CID 175254190
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
N-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenoxy)propanamide
CID 17425680
N-(4-chloro-2-methylphenyl)-3-(diethylamino)propanamide;hydrochloride
CID 3066358
(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate
CID 19587904
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate (CID 60660611) is ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate?
The InChIKey is MAZJEEKWPUUVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-18-13(17)7-6-12(16)15-11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate?
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate has a molecular weight of 269.73 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 60660611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).