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

C17H16ClFN2O3 — CID 108989193

IUPACmethyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C17H16ClFN2O3/c1-24-16(22)12-4-7-14(18)15(10-12)21-17(23)20-9-8-11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H2,20,21,23)
InChIKeyMVJGIDCCYUUBHE-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.63
Rot. Bonds5

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

methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate (PubChem CID 108989193) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
PubChem CID108989193
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Namemethyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C17H16ClFN2O3/c1-24-16(22)12-4-7-14(18)15(10-12)21-17(23)20-9-8-11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H2,20,21,23)
InChIKeyMVJGIDCCYUUBHE-UHFFFAOYSA-N
XLogP3.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109000570
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
methyl 4-chloro-3-[[1-(4-fluorophenyl)cyclopropyl]methylcarbamoylamino]benzoate
CID 113214388
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 17087741
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-chloro-3-[2-(4-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112972143
4-chloro-3-[2-(4-hydroxyphenyl)ethylcarbamoylamino]-N,N-dimethylbenzamide
CID 48798148
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
CID 109025961
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
methyl 4-chloro-3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985259
methyl 4-chloro-3-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112973218

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate (CID 108989193) is methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate?
The InChIKey is MVJGIDCCYUUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-24-16(22)12-4-7-14(18)15(10-12)21-17(23)20-9-8-11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H2,20,21,23).
What are the key properties of methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate?
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate has a molecular weight of 350.78 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 108989193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).