methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate

C18H18Cl2N2O4 — CID 112976758

IUPACmethyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCOc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C18H18Cl2N2O4/c1-11-9-13(4-6-14(11)19)26-8-7-21-18(24)22-16-10-12(17(23)25-2)3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,24)
InChIKeyIBNWVKVUJJVZJE-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate

methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate (PubChem CID 112976758) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
PubChem CID112976758
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Namemethyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCOc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C18H18Cl2N2O4/c1-11-9-13(4-6-14(11)19)26-8-7-21-18(24)22-16-10-12(17(23)25-2)3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,24)
InChIKeyIBNWVKVUJJVZJE-UHFFFAOYSA-N
XLogP4.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112973218
methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112972143
methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971593
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloro-3-methylphenoxy)ethyl]urea
CID 112976734
methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 8910012
1-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112976719
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 2-[2-(3,4-dimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974199
1-(2,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976444
1-(4-chloro-2-methylphenyl)-3-[2-(3,4-dimethylphenoxy)ethyl]urea
CID 112974174
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate (CID 112976758) is methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)NCCOc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate?
The InChIKey is IBNWVKVUJJVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-11-9-13(4-6-14(11)19)26-8-7-21-18(24)22-16-10-12(17(23)25-2)3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate?
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate has a molecular weight of 397.26 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112976758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).