[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate

C18H18ClNO6 — CID 42089866

IUPAC[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(C)c(O)c2)c(OC)cc1Cl
InChIInChI=1S/C18H18ClNO6/c1-10-4-5-11(6-14(10)21)18(23)26-9-17(22)20-13-8-15(24-2)12(19)7-16(13)25-3/h4-8,21H,9H2,1-3H3,(H,20,22)
InChIKeyJNUNMDMTGNCYLF-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.17
Rot. Bonds6

About [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate

[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate (PubChem CID 42089866) has the molecular formula C18H18ClNO6 and a molecular weight of 379.80 g/mol. Its IUPAC name is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
PubChem CID42089866
Molecular FormulaC18H18ClNO6
Molecular Weight379.80 g/mol
Exact Mass379.08
IUPAC Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(C)c(O)c2)c(OC)cc1Cl
InChIInChI=1S/C18H18ClNO6/c1-10-4-5-11(6-14(10)21)18(23)26-9-17(22)20-13-8-15(24-2)12(19)7-16(13)25-3/h4-8,21H,9H2,1-3H3,(H,20,22)
InChIKeyJNUNMDMTGNCYLF-UHFFFAOYSA-N
XLogP3.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42984985
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 42235707
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 8501521
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate (CID 42089866) is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate is COc1cc(NC(=O)COC(=O)c2ccc(C)c(O)c2)c(OC)cc1Cl.
What is the InChIKey of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The InChIKey is JNUNMDMTGNCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6/c1-10-4-5-11(6-14(10)21)18(23)26-9-17(22)20-13-8-15(24-2)12(19)7-16(13)25-3/h4-8,21H,9H2,1-3H3,(H,20,22).
What are the key properties of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate has a molecular weight of 379.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 42089866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).