[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate

C19H17ClN2O4 — CID 43014701

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H17ClN2O4/c1-11-7-16(17(25-3)9-15(11)20)22-18(23)12(2)26-19(24)14-6-4-5-13(8-14)10-21/h4-9,12H,1-3H3,(H,22,23)
InChIKeyOURGDTYRHMWXLR-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.71
Rot. Bonds5

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 43014701) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
PubChem CID43014701
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H17ClN2O4/c1-11-7-16(17(25-3)9-15(11)20)22-18(23)12(2)26-19(24)14-6-4-5-13(8-14)10-21/h4-9,12H,1-3H3,(H,22,23)
InChIKeyOURGDTYRHMWXLR-UHFFFAOYSA-N
XLogP3.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate with MolForge

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Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55420479
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 46649016
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33062307
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 24588035
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 51726699

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate (CID 43014701) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc(C#N)c1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
The InChIKey is OURGDTYRHMWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-7-16(17(25-3)9-15(11)20)22-18(23)12(2)26-19(24)14-6-4-5-13(8-14)10-21/h4-9,12H,1-3H3,(H,22,23).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 372.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 43014701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).