methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

C15H19ClFNO5 — CID 90008210

IUPACmethyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCOC(=O)c1c(F)cc(Cl)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClFNO5/c1-15(2,3)23-14(20)18-5-6-22-11-8-9(16)7-10(17)12(11)13(19)21-4/h7-8H,5-6H2,1-4H3,(H,18,20)
InChIKeyVTHIYPYCHWPXTL-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.17
Rot. Bonds5

About methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (PubChem CID 90008210) has the molecular formula C15H19ClFNO5 and a molecular weight of 347.77 g/mol. Its IUPAC name is methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
PubChem CID90008210
Molecular FormulaC15H19ClFNO5
Molecular Weight347.77 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCOC(=O)c1c(F)cc(Cl)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClFNO5/c1-15(2,3)23-14(20)18-5-6-22-11-8-9(16)7-10(17)12(11)13(19)21-4/h7-8H,5-6H2,1-4H3,(H,18,20)
InChIKeyVTHIYPYCHWPXTL-UHFFFAOYSA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The IUPAC name of methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (CID 90008210) is methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.
What is the SMILES notation for methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The canonical SMILES for methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is COC(=O)c1c(F)cc(Cl)cc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The InChIKey is VTHIYPYCHWPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO5/c1-15(2,3)23-14(20)18-5-6-22-11-8-9(16)7-10(17)12(11)13(19)21-4/h7-8H,5-6H2,1-4H3,(H,18,20).
What are the key properties of methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate has a molecular weight of 347.77 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is sourced from PubChem (CID 90008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).