ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

C16H21Cl2NO5 — CID 68642230

IUPACethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(OCCNC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C16H21Cl2NO5/c1-5-22-14(20)10-6-7-11(17)13(12(10)18)23-9-8-19-15(21)24-16(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,19,21)
InChIKeyZDSNUEABPBMNCH-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (PubChem CID 68642230) has the molecular formula C16H21Cl2NO5 and a molecular weight of 378.25 g/mol. Its IUPAC name is ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
PubChem CID68642230
Molecular FormulaC16H21Cl2NO5
Molecular Weight378.25 g/mol
Exact Mass377.08
IUPAC Nameethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(OCCNC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C16H21Cl2NO5/c1-5-22-14(20)10-6-7-11(17)13(12(10)18)23-9-8-19-15(21)24-16(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,19,21)
InChIKeyZDSNUEABPBMNCH-UHFFFAOYSA-N
XLogP4.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate with MolForge

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Related Compounds

tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate
CID 21194467
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 22142847
ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134220317
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The IUPAC name of ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (CID 68642230) is ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.
What is the SMILES notation for ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The canonical SMILES for ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is CCOC(=O)c1ccc(Cl)c(OCCNC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The InChIKey is ZDSNUEABPBMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO5/c1-5-22-14(20)10-6-7-11(17)13(12(10)18)23-9-8-19-15(21)24-16(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,19,21).
What are the key properties of ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate has a molecular weight of 378.25 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is sourced from PubChem (CID 68642230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).