methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate

C16H13Cl3N2O3 — CID 69119733

IUPACmethyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=NCl)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3N2O3/c1-23-14-6-3-9(16(22)24-2)7-13(14)20-15(21-19)11-5-4-10(17)8-12(11)18/h3-8H,1-2H3,(H,20,21)
InChIKeyORPBJGPDJAUPJI-UHFFFAOYSA-N
MW387.65 g/mol
LogP4.80
Rot. Bonds4

About methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate

methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate (PubChem CID 69119733) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate
PubChem CID69119733
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Namemethyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=NCl)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3N2O3/c1-23-14-6-3-9(16(22)24-2)7-13(14)20-15(21-19)11-5-4-10(17)8-12(11)18/h3-8H,1-2H3,(H,20,21)
InChIKeyORPBJGPDJAUPJI-UHFFFAOYSA-N
XLogP4.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate
CID 142926020
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
methyl 3-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxybenzoate
CID 100633924
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
methyl 4-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965358
methyl 4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 17462373
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-3-hydroxybenzoate
CID 108767153
2-(2,4-dichloroanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 26417516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate (CID 69119733) is methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=NCl)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
The InChIKey is ORPBJGPDJAUPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c1-23-14-6-3-9(16(22)24-2)7-13(14)20-15(21-19)11-5-4-10(17)8-12(11)18/h3-8H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate has a molecular weight of 387.65 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 69119733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).