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

C22H27N3O7 — CID 122188670

IUPAC4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIInChI=1S/C22H27N3O7/c1-16(27)31-20-9-7-18(14-21(20)32-17(2)28)8-10-22(29)30-13-4-3-6-19-15-23-24-25(19)11-5-12-26/h7-10,14-15,26H,3-6,11-13H2,1-2H3/b10-8+
InChIKeyMSFSGUCOJFOZCF-CSKARUKUSA-N
MW445.47 g/mol
LogP2.09
Rot. Bonds12

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

4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 122188670) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID122188670
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCCc2cnnn2CCCO)cc1OC(C)=O
InChIInChI=1S/C22H27N3O7/c1-16(27)31-20-9-7-18(14-21(20)32-17(2)28)8-10-22(29)30-13-4-3-6-19-15-23-24-25(19)11-5-12-26/h7-10,14-15,26H,3-6,11-13H2,1-2H3/b10-8+
InChIKeyMSFSGUCOJFOZCF-CSKARUKUSA-N
XLogP2.09
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.09
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 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (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 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 122188670) is 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCCCc2cnnn2CCCO)cc1OC(C)=O.
What is the InChIKey of 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is MSFSGUCOJFOZCF-CSKARUKUSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-16(27)31-20-9-7-18(14-21(20)32-17(2)28)8-10-22(29)30-13-4-3-6-19-15-23-24-25(19)11-5-12-26/h7-10,14-15,26H,3-6,11-13H2,1-2H3/b10-8+.
What are the key properties of 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 445.47 g/mol, XLogP of 2.09, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 122188670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).