methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate

C16H14FN3O4 — CID 17427101

IUPACmethyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCCOc3ccccc3F)c2c1
InChIInChI=1S/C16H14FN3O4/c1-22-16(21)11-6-7-13-14(10-11)20(19-18-13)24-9-8-23-15-5-3-2-4-12(15)17/h2-7,10H,8-9H2,1H3
InChIKeyFGILRJXPRRLLLR-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate

methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate (PubChem CID 17427101) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
PubChem CID17427101
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCCOc3ccccc3F)c2c1
InChIInChI=1S/C16H14FN3O4/c1-22-16(21)11-6-7-13-14(10-11)20(19-18-13)24-9-8-23-15-5-3-2-4-12(15)17/h2-7,10H,8-9H2,1H3
InChIKeyFGILRJXPRRLLLR-UHFFFAOYSA-N
XLogP1.86
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1H-Benzotriazol-1-yl 4-methoxybenzoate
CID 20655275
4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
4-Tert-butylphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 2874732
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705900
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 44294579
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
Phenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 798047
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
2-(2-Oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379058
3-(2-Oxochromen-6-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379059
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 4-nitrobenzoate
CID 591430

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate (CID 17427101) is methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCCOc3ccccc3F)c2c1.
What is the InChIKey of methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
The InChIKey is FGILRJXPRRLLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-22-16(21)11-6-7-13-14(10-11)20(19-18-13)24-9-8-23-15-5-3-2-4-12(15)17/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate?
methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-fluorophenoxy)ethoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 17427101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).