2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate

C18H19N3O5 — CID 127034878

IUPAC2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2nc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5/c1-23-15-10-12(11-16(24-2)17(15)25-3)18(22)26-9-8-21-19-13-6-4-5-7-14(13)20-21/h4-7,10-11H,8-9H2,1-3H3
InChIKeyLLIMBNPJZTWORT-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.31
Rot. Bonds7

About 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate

2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate (PubChem CID 127034878) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate
PubChem CID127034878
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2nc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5/c1-23-15-10-12(11-16(24-2)17(15)25-3)18(22)26-9-8-21-19-13-6-4-5-7-14(13)20-21/h4-7,10-11H,8-9H2,1-3H3
InChIKeyLLIMBNPJZTWORT-UHFFFAOYSA-N
XLogP2.31
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23677049
Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(3,4,5-trimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 44295205
Benzotriazol-1-yl 3,5-dimethoxybenzoate
CID 50898981
(6-Methoxybenzotriazol-1-yl) 3,4,5-trimethoxybenzoate
CID 50898983
2-(Benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
CID 127034706
2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 127034707
3-(Benzotriazol-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 127034708
3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 127034877
2-(benzotriazol-2-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 127034879
3-(Benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
CID 127035075
Xav7xxc2BS
CID 88254737

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate (CID 127034878) is 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCn2nc3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is LLIMBNPJZTWORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-23-15-10-12(11-16(24-2)17(15)25-3)18(22)26-9-8-21-19-13-6-4-5-7-14(13)20-21/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate?
2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 357.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 127034878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).