3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate

C25H30N4O4 — CID 19000206

IUPAC3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30N4O4/c1-5-23(31)33-14-8-13-26-22(30)12-11-17-15-18(25(2,3)4)24(32)21(16-17)29-27-19-9-6-7-10-20(19)28-29/h5-7,9-10,15-16,32H,1,8,11-14H2,2-4H3,(H,26,30)
InChIKeyNCBJNGQTRUDBJC-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.59
Rot. Bonds9

About 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate

3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate (PubChem CID 19000206) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate
PubChem CID19000206
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate
SMILESC=CC(=O)OCCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30N4O4/c1-5-23(31)33-14-8-13-26-22(30)12-11-17-15-18(25(2,3)4)24(32)21(16-17)29-27-19-9-6-7-10-20(19)28-29/h5-7,9-10,15-16,32H,1,8,11-14H2,2-4H3,(H,26,30)
InChIKeyNCBJNGQTRUDBJC-UHFFFAOYSA-N
XLogP3.59
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate?
The IUPAC name of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate (CID 19000206) is 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate.
What is the SMILES notation for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate?
The canonical SMILES for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate is C=CC(=O)OCCCNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate?
The InChIKey is NCBJNGQTRUDBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-5-23(31)33-14-8-13-26-22(30)12-11-17-15-18(25(2,3)4)24(32)21(16-17)29-27-19-9-6-7-10-20(19)28-29/h5-7,9-10,15-16,32H,1,8,11-14H2,2-4H3,(H,26,30).
What are the key properties of 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate?
3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate has a molecular weight of 450.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate is sourced from PubChem (CID 19000206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).