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

C18H19ClN2O5 — CID 112971593

IUPACmethyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCOc2cccc(OC)c2)c1
InChIInChI=1S/C18H19ClN2O5/c1-24-13-4-3-5-14(11-13)26-9-8-20-18(23)21-16-10-12(17(22)25-2)6-7-15(16)19/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,23)
InChIKeyNNGFCUXGEHINCW-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.34
Rot. Bonds7

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

methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate (PubChem CID 112971593) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
PubChem CID112971593
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Namemethyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCOc2cccc(OC)c2)c1
InChIInChI=1S/C18H19ClN2O5/c1-24-13-4-3-5-14(11-13)26-9-8-20-18(23)21-16-10-12(17(22)25-2)6-7-15(16)19/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,23)
InChIKeyNNGFCUXGEHINCW-UHFFFAOYSA-N
XLogP3.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976758
1-(2-chlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971568
methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112973218
methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112972143
1-(2-chloro-4-methoxyphenyl)-3-(2-phenoxyethyl)urea
CID 86862844
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
1-(3-chloro-2-methylphenyl)-3-[2-(3,5-dimethoxyphenoxy)ethyl]urea
CID 112975702
1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971573
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973111
methyl 3-[2-(4-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 108990581

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate (CID 112971593) is methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)NCCOc2cccc(OC)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate?
The InChIKey is NNGFCUXGEHINCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-24-13-4-3-5-14(11-13)26-9-8-20-18(23)21-16-10-12(17(22)25-2)6-7-15(16)19/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,23).
What are the key properties of methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate?
methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate has a molecular weight of 378.81 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112971593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).