ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate

C18H22ClN3O6 — CID 169401146

IUPACethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)c(OC(C)C(=O)OCC)c(OCC)c1
InChIInChI=1S/C18H22ClN3O6/c1-5-25-13-9-11(14-15(21-22-20-14)18(24)27-7-3)8-12(19)16(13)28-10(4)17(23)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,22)
InChIKeyVHTBIWWEIISZJP-UHFFFAOYSA-N
MW411.84 g/mol
LogP3.03
Rot. Bonds9

About ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169401146) has the molecular formula C18H22ClN3O6 and a molecular weight of 411.84 g/mol. Its IUPAC name is ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169401146
Molecular FormulaC18H22ClN3O6
Molecular Weight411.84 g/mol
Exact Mass411.12
IUPAC Nameethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)c(OC(C)C(=O)OCC)c(OCC)c1
InChIInChI=1S/C18H22ClN3O6/c1-5-25-13-9-11(14-15(21-22-20-14)18(24)27-7-3)8-12(19)16(13)28-10(4)17(23)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,22)
InChIKeyVHTBIWWEIISZJP-UHFFFAOYSA-N
XLogP3.03
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate with MolForge

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Related Compounds

2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 169403495
ethyl 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169404144
ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169401001
ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169401902
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate (CID 169401146) is ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Cl)c(OC(C)C(=O)OCC)c(OCC)c1.
What is the InChIKey of ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is VHTBIWWEIISZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O6/c1-5-25-13-9-11(14-15(21-22-20-14)18(24)27-7-3)8-12(19)16(13)28-10(4)17(23)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 411.84 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).