ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate

C22H23N3O6 — CID 169401641

IUPACethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OCCCOc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C22H23N3O6/c1-3-29-22(27)20-19(23-25-24-20)16-6-4-7-18(14-16)31-13-5-12-30-17-10-8-15(9-11-17)21(26)28-2/h4,6-11,14H,3,5,12-13H2,1-2H3,(H,23,24,25)
InChIKeyCPSJSHJYLCCSQZ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.28
Rot. Bonds10

About ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401641) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169401641
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OCCCOc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C22H23N3O6/c1-3-29-22(27)20-19(23-25-24-20)16-6-4-7-18(14-16)31-13-5-12-30-17-10-8-15(9-11-17)21(26)28-2/h4,6-11,14H,3,5,12-13H2,1-2H3,(H,23,24,25)
InChIKeyCPSJSHJYLCCSQZ-UHFFFAOYSA-N
XLogP3.28
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate (CID 169401641) is ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(OCCCOc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is CPSJSHJYLCCSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-29-22(27)20-19(23-25-24-20)16-6-4-7-18(14-16)31-13-5-12-30-17-10-8-15(9-11-17)21(26)28-2/h4,6-11,14H,3,5,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).