methyl 4-(3,5-dichloroanilino)-4-oxobutanoate

C11H11Cl2NO3 — CID 722013

IUPACmethyl 4-(3,5-dichloroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-17-11(16)3-2-10(15)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyIMQPAVWAYIOQNF-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-(3,5-dichloroanilino)-4-oxobutanoate

methyl 4-(3,5-dichloroanilino)-4-oxobutanoate (PubChem CID 722013) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is methyl 4-(3,5-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dichloroanilino)-4-oxobutanoate
PubChem CID722013
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Namemethyl 4-(3,5-dichloroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-17-11(16)3-2-10(15)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyIMQPAVWAYIOQNF-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-Dichlorophenyl)succinamic acid
CID 213146
Acetamide, N-(3,5-dichlorophenyl)-
CID 182054
Carbamic acid, (3,5-dichlorophenyl)-, methyl ester
CID 32842
4'-Chlorosuccinanilic acid
CID 223382
4-[(3-Chlorophenyl)amino]-4-oxobutanoic acid
CID 749489
propan-2-yl N-(3,5-dichlorophenyl)carbamate
CID 2747130
Methyl 4-[(3-chlorophenyl)amino]-4-oxobutanoate
CID 647202
methyl 1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 745111
methyl 2-[1-(3,5-dichlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetate
CID 1472419
[1-(3,5-Dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 4579006
5-(3-Chloro-phenylcarbamoyl)-pentanoic acid pentyl ester
CID 11209573
N-(3,5-Dichlorophenyl)-succinamide
CID 171256

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dichloroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,5-dichloroanilino)-4-oxobutanoate (CID 722013) is methyl 4-(3,5-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,5-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,5-dichloroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 4-(3,5-dichloroanilino)-4-oxobutanoate?
The InChIKey is IMQPAVWAYIOQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-17-11(16)3-2-10(15)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,15).
What are the key properties of methyl 4-(3,5-dichloroanilino)-4-oxobutanoate?
methyl 4-(3,5-dichloroanilino)-4-oxobutanoate has a molecular weight of 276.12 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 722013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).