methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate

C16H14FN3O4 — CID 7706226

IUPACmethyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCc3ccc(OC)c(F)c3)c2c1
InChIInChI=1S/C16H14FN3O4/c1-22-15-6-3-10(7-12(15)17)9-24-20-14-8-11(16(21)23-2)4-5-13(14)18-19-20/h3-8H,9H2,1-2H3
InChIKeyDUMRUNSMCSAIJP-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate

methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate (PubChem CID 7706226) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate
PubChem CID7706226
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCc3ccc(OC)c(F)c3)c2c1
InChIInChI=1S/C16H14FN3O4/c1-22-15-6-3-10(7-12(15)17)9-24-20-14-8-11(16(21)23-2)4-5-13(14)18-19-20/h3-8H,9H2,1-2H3
InChIKeyDUMRUNSMCSAIJP-UHFFFAOYSA-N
XLogP1.99
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate (CID 7706226) is methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCc3ccc(OC)c(F)c3)c2c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate?
The InChIKey is DUMRUNSMCSAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-22-15-6-3-10(7-12(15)17)9-24-20-14-8-11(16(21)23-2)4-5-13(14)18-19-20/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate?
methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-methoxyphenyl)methoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7706226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).