methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate

C13H18ClNO5 — CID 104643699

IUPACmethyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H18ClNO5/c1-13(17,12(16)20-4)7-15-9-5-8(14)10(18-2)6-11(9)19-3/h5-6,15,17H,7H2,1-4H3
InChIKeyLXQCNUFBEWVLHK-UHFFFAOYSA-N
MW303.74 g/mol
LogP1.69
Rot. Bonds6

About methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643699) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643699
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Namemethyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H18ClNO5/c1-13(17,12(16)20-4)7-15-9-5-8(14)10(18-2)6-11(9)19-3/h5-6,15,17H,7H2,1-4H3
InChIKeyLXQCNUFBEWVLHK-UHFFFAOYSA-N
XLogP1.69
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643931
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
CID 43538463
methyl 4-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765003

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate (CID 104643699) is methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is LXQCNUFBEWVLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5/c1-13(17,12(16)20-4)7-15-9-5-8(14)10(18-2)6-11(9)19-3/h5-6,15,17H,7H2,1-4H3.
What are the key properties of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 303.74 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).