8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C26H35N3O7 — CID 122188672

IUPAC8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCCCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIInChI=1S/C26H35N3O7/c1-20(31)35-24-13-11-22(18-25(24)36-21(2)32)12-14-26(33)34-17-8-6-4-3-5-7-10-23-19-27-28-29(23)15-9-16-30/h11-14,18-19,30H,3-10,15-17H2,1-2H3/b14-12+
InChIKeyCAVBFQXQFHVKJH-WYMLVPIESA-N
MW501.58 g/mol
LogP3.65
Rot. Bonds16

About 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 122188672) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID122188672
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Name8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCCCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIInChI=1S/C26H35N3O7/c1-20(31)35-24-13-11-22(18-25(24)36-21(2)32)12-14-26(33)34-17-8-6-4-3-5-7-10-23-19-27-28-29(23)15-9-16-30/h11-14,18-19,30H,3-10,15-17H2,1-2H3/b14-12+
InChIKeyCAVBFQXQFHVKJH-WYMLVPIESA-N
XLogP3.65
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)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 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 122188672) is 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCCCCCCCc2cnnn2CCCO)cc1OC(C)=O.
What is the InChIKey of 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is CAVBFQXQFHVKJH-WYMLVPIESA-N. The full InChI is InChI=1S/C26H35N3O7/c1-20(31)35-24-13-11-22(18-25(24)36-21(2)32)12-14-26(33)34-17-8-6-4-3-5-7-10-23-19-27-28-29(23)15-9-16-30/h11-14,18-19,30H,3-10,15-17H2,1-2H3/b14-12+.
What are the key properties of 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 501.58 g/mol, XLogP of 3.65, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-hydroxypropyl)triazol-4-yl]octyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 122188672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).