2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H21N3O5 — CID 127034707

IUPAC2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCn2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H21N3O5/c1-25-17-12-14(13-18(26-2)20(17)27-3)8-9-19(24)28-11-10-23-16-7-5-4-6-15(16)21-22-23/h4-9,12-13H,10-11H2,1-3H3/b9-8+
InChIKeyLCCSUCYUPTYEPI-CMDGGOBGSA-N
MW383.40 g/mol
LogP2.71
Rot. Bonds8

About 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 127034707) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID127034707
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCn2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H21N3O5/c1-25-17-12-14(13-18(26-2)20(17)27-3)8-9-19(24)28-11-10-23-16-7-5-4-6-15(16)21-22-23/h4-9,12-13H,10-11H2,1-3H3/b9-8+
InChIKeyLCCSUCYUPTYEPI-CMDGGOBGSA-N
XLogP2.71
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 127034707) is 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCn2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is LCCSUCYUPTYEPI-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-25-17-12-14(13-18(26-2)20(17)27-3)8-9-19(24)28-11-10-23-16-7-5-4-6-15(16)21-22-23/h4-9,12-13H,10-11H2,1-3H3/b9-8+.
What are the key properties of 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127034707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).