methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate

C22H21Cl5N2O7 — CID 161466042

IUPACmethyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate
SMILESCCCONC(=O)c1c(Cl)ccc(C(=O)OC)c1Cl.CON=C(OC)c1c(Cl)ccc(C(=O)Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO4.C10H8Cl3NO3/c1-3-6-19-15-11(16)9-8(13)5-4-7(10(9)14)12(17)18-2;1-16-10(14-17-2)7-6(11)4-3-5(8(7)12)9(13)15/h4-5H,3,6H2,1-2H3,(H,15,16);3-4H,1-2H3
InChIKeyWCLHHTYRWCQLQL-UHFFFAOYSA-N
MW602.68 g/mol
LogP6.18
Rot. Bonds8

About methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate

methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate (PubChem CID 161466042) has the molecular formula C22H21Cl5N2O7 and a molecular weight of 602.68 g/mol. Its IUPAC name is methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate
PubChem CID161466042
Molecular FormulaC22H21Cl5N2O7
Molecular Weight602.68 g/mol
Exact Mass599.98
IUPAC Namemethyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate
SMILESCCCONC(=O)c1c(Cl)ccc(C(=O)OC)c1Cl.CON=C(OC)c1c(Cl)ccc(C(=O)Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO4.C10H8Cl3NO3/c1-3-6-19-15-11(16)9-8(13)5-4-7(10(9)14)12(17)18-2;1-16-10(14-17-2)7-6(11)4-3-5(8(7)12)9(13)15/h4-5H,3,6H2,1-2H3,(H,15,16);3-4H,1-2H3
InChIKeyWCLHHTYRWCQLQL-UHFFFAOYSA-N
XLogP6.18
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate?
The IUPAC name of methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate (CID 161466042) is methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate.
What is the SMILES notation for methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate?
The canonical SMILES for methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate is CCCONC(=O)c1c(Cl)ccc(C(=O)OC)c1Cl.CON=C(OC)c1c(Cl)ccc(C(=O)Cl)c1Cl.
What is the InChIKey of methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate?
The InChIKey is WCLHHTYRWCQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4.C10H8Cl3NO3/c1-3-6-19-15-11(16)9-8(13)5-4-7(10(9)14)12(17)18-2;1-16-10(14-17-2)7-6(11)4-3-5(8(7)12)9(13)15/h4-5H,3,6H2,1-2H3,(H,15,16);3-4H,1-2H3.
What are the key properties of methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate?
methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate has a molecular weight of 602.68 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate is sourced from PubChem (CID 161466042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).