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

C21H23N3O5 — CID 127034877

IUPAC3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCn2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-26-18-13-15(14-19(27-2)21(18)28-3)9-10-20(25)29-12-6-11-24-17-8-5-4-7-16(17)22-23-24/h4-5,7-10,13-14H,6,11-12H2,1-3H3/b10-9+
InChIKeyIYGKDDRFRYXZTI-MDZDMXLPSA-N
MW397.43 g/mol
LogP3.10
Rot. Bonds9

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

3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 127034877) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID127034877
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCn2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-26-18-13-15(14-19(27-2)21(18)28-3)9-10-20(25)29-12-6-11-24-17-8-5-4-7-16(17)22-23-24/h4-5,7-10,13-14H,6,11-12H2,1-3H3/b10-9+
InChIKeyIYGKDDRFRYXZTI-MDZDMXLPSA-N
XLogP3.10
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 127034877) is 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCCn2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is IYGKDDRFRYXZTI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-26-18-13-15(14-19(27-2)21(18)28-3)9-10-20(25)29-12-6-11-24-17-8-5-4-7-16(17)22-23-24/h4-5,7-10,13-14H,6,11-12H2,1-3H3/b10-9+.
What are the key properties of 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 397.43 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127034877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).