2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid

C14H14IN3O6 — CID 169401067

IUPAC2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(I)c(OCC(=O)O)c(OC)c1
InChIInChI=1S/C14H14IN3O6/c1-3-23-14(21)12-11(16-18-17-12)7-4-8(15)13(9(5-7)22-2)24-6-10(19)20/h4-5H,3,6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyBDGVRMWHBHBVOX-UHFFFAOYSA-N
MW447.19 g/mol
LogP1.73
Rot. Bonds7

About 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 169401067) has the molecular formula C14H14IN3O6 and a molecular weight of 447.19 g/mol. Its IUPAC name is 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID169401067
Molecular FormulaC14H14IN3O6
Molecular Weight447.19 g/mol
Exact Mass446.99
IUPAC Name2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(I)c(OCC(=O)O)c(OC)c1
InChIInChI=1S/C14H14IN3O6/c1-3-23-14(21)12-11(16-18-17-12)7-4-8(15)13(9(5-7)22-2)24-6-10(19)20/h4-5H,3,6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyBDGVRMWHBHBVOX-UHFFFAOYSA-N
XLogP1.73
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.19
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169401001
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 169403892
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
CID 169404065
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400026
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid (CID 169401067) is 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid is CCOC(=O)c1n[nH]nc1-c1cc(I)c(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is BDGVRMWHBHBVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O6/c1-3-23-14(21)12-11(16-18-17-12)7-4-8(15)13(9(5-7)22-2)24-6-10(19)20/h4-5H,3,6H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 447.19 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 169401067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).