(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate

C18H17Cl2NO3 — CID 19587904

IUPAC(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Cl)cc1NC(=O)CCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-12-2-5-15(20)10-16(12)21-17(22)8-9-18(23)24-11-13-3-6-14(19)7-4-13/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyOIPRCMPUCSLOOA-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.76
Rot. Bonds6

About (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate

(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate (PubChem CID 19587904) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate
PubChem CID19587904
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Cl)cc1NC(=O)CCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-12-2-5-15(20)10-16(12)21-17(22)8-9-18(23)24-11-13-3-6-14(19)7-4-13/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyOIPRCMPUCSLOOA-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(5-chloro-2-methylphenyl)-2-(4-hydroxyphenyl)acetamide
CID 78838585
N-(5-chloro-2-methylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 43405190
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671815
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
N'-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]propanediamide
CID 108946767
4-amino-N-(5-chloro-2-methylphenyl)pentanamide;hydrochloride
CID 120558801
3-[(4-chlorophenyl)methylamino]-N-(2,5-dimethylphenyl)propanamide
CID 109021847
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate (CID 19587904) is (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate is Cc1ccc(Cl)cc1NC(=O)CCC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
The InChIKey is OIPRCMPUCSLOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-12-2-5-15(20)10-16(12)21-17(22)8-9-18(23)24-11-13-3-6-14(19)7-4-13/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate has a molecular weight of 366.24 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 19587904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).