methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate

C13H18ClNO4 — CID 43377856

IUPACmethyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
SMILESCOC(=O)CCCNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-17-11-8-12(18-2)10(7-9(11)14)15-6-4-5-13(16)19-3/h7-8,15H,4-6H2,1-3H3
InChIKeyJJYSBSMZYOVZJE-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.72
Rot. Bonds7

About methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate

methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate (PubChem CID 43377856) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
PubChem CID43377856
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
SMILESCOC(=O)CCCNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-17-11-8-12(18-2)10(7-9(11)14)15-6-4-5-13(16)19-3/h7-8,15H,4-6H2,1-3H3
InChIKeyJJYSBSMZYOVZJE-UHFFFAOYSA-N
XLogP2.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
3-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
ethyl 2-[2-(5-chloro-2,4-dimethoxyanilino)ethoxy]acetate
CID 103233182
3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide
CID 77025331
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate?
The IUPAC name of methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate (CID 43377856) is methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate.
What is the SMILES notation for methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate?
The canonical SMILES for methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate is COC(=O)CCCNc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate?
The InChIKey is JJYSBSMZYOVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-17-11-8-12(18-2)10(7-9(11)14)15-6-4-5-13(16)19-3/h7-8,15H,4-6H2,1-3H3.
What are the key properties of methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate?
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate has a molecular weight of 287.74 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate is sourced from PubChem (CID 43377856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).