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

C19H21N3O5 — CID 127035075

IUPAC3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCn2nc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O5/c1-24-16-11-13(12-17(25-2)18(16)26-3)19(23)27-10-6-9-22-20-14-7-4-5-8-15(14)21-22/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyJHHGEHHXQXPWHE-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.70
Rot. Bonds8

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

3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate (PubChem CID 127035075) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
PubChem CID127035075
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCn2nc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O5/c1-24-16-11-13(12-17(25-2)18(16)26-3)19(23)27-10-6-9-22-20-14-7-4-5-8-15(14)21-22/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyJHHGEHHXQXPWHE-UHFFFAOYSA-N
XLogP2.70
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-trimethoxyphenyl)methanone
CID 743877
Benzotriazol-1-yl 3,4,5-trimethoxybenzoate
CID 50898980
(6-Methoxybenzotriazol-1-yl) 3,5-dimethoxybenzoate
CID 50898982
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-(4-propan-2-yloxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 23705767
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-2-yl)ethyl 3,4,5-trimethoxybenzoate
CID 127034878
(6-Methoxybenzotriazol-1-yl) 3,4,5-trihydroxybenzoate
CID 136032588
2-(Benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
CID 127034706
3-(Benzotriazol-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 127034708

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate (CID 127035075) is 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCn2nc3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate?
The InChIKey is JHHGEHHXQXPWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-24-16-11-13(12-17(25-2)18(16)26-3)19(23)27-10-6-9-22-20-14-7-4-5-8-15(14)21-22/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate?
3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate has a molecular weight of 371.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 127035075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).