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

C19H21ClN2O5 — CID 112973218

IUPACmethyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
SMILESCCOc1ccc(OCCNC(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1
InChIInChI=1S/C19H21ClN2O5/c1-3-26-14-5-7-15(8-6-14)27-11-10-21-19(24)22-17-12-13(18(23)25-2)4-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyMYKHDFXIXZLATP-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.73
Rot. Bonds8

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

methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate (PubChem CID 112973218) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
PubChem CID112973218
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Namemethyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
SMILESCCOc1ccc(OCCNC(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1
InChIInChI=1S/C19H21ClN2O5/c1-3-26-14-5-7-15(8-6-14)27-11-10-21-19(24)22-17-12-13(18(23)25-2)4-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyMYKHDFXIXZLATP-UHFFFAOYSA-N
XLogP3.73
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.73
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

methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112972143
methyl 4-chloro-3-[2-(4-chloro-3-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976758
methyl 4-chloro-3-[2-(3-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971593
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
1-[2-(4-chlorophenoxy)ethyl]-3-(4-ethoxyphenyl)urea
CID 112970962
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
1-(2,5-dichlorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976444
3-[2-(4-chlorophenoxy)ethylcarbamoylamino]-4-methylbenzamide
CID 60602927
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973111
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(4-ethoxyphenyl)urea
CID 112975715

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate (CID 112973218) is methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate is CCOc1ccc(OCCNC(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1.
What is the InChIKey of methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate?
The InChIKey is MYKHDFXIXZLATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-3-26-14-5-7-15(8-6-14)27-11-10-21-19(24)22-17-12-13(18(23)25-2)4-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate?
methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate has a molecular weight of 392.84 g/mol, XLogP of 3.73, 8 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-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 112973218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).