methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate

C18H17ClN2O4 — CID 108955199

IUPACmethyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C18H17ClN2O4/c1-11-8-13(19)6-7-15(11)21-17(23)10-16(22)20-14-5-3-4-12(9-14)18(24)25-2/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeySUWOEXFWWVKRLP-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108955199) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108955199
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namemethyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C18H17ClN2O4/c1-11-8-13(19)6-7-15(11)21-17(23)10-16(22)20-14-5-3-4-12(9-14)18(24)25-2/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeySUWOEXFWWVKRLP-UHFFFAOYSA-N
XLogP3.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
N'-(4-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)propanediamide
CID 108955190
N'-(4-chloro-2-methylphenyl)-N-(4-ethylphenyl)propanediamide
CID 108954023
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
3-(3-acetylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038513
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
methyl 3-[(2,4-dimethylphenyl)carbamoylamino]benzoate
CID 108991298
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate (CID 108955199) is methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(Cl)cc2C)c1.
What is the InChIKey of methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is SUWOEXFWWVKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11-8-13(19)6-7-15(11)21-17(23)10-16(22)20-14-5-3-4-12(9-14)18(24)25-2/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 360.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108955199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).