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

C20H23N3O7 — CID 122188669

IUPAC2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCO)cc1OC(C)=O
InChIInChI=1S/C20H23N3O7/c1-14(25)29-18-6-4-16(12-19(18)30-15(2)26)5-7-20(27)28-11-8-17-13-21-22-23(17)9-3-10-24/h4-7,12-13,24H,3,8-11H2,1-2H3/b7-5+
InChIKeyAORXRFHQIXRDQN-FNORWQNLSA-N
MW417.42 g/mol
LogP1.31
Rot. Bonds10

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

2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 122188669) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID122188669
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCO)cc1OC(C)=O
InChIInChI=1S/C20H23N3O7/c1-14(25)29-18-6-4-16(12-19(18)30-15(2)26)5-7-20(27)28-11-8-17-13-21-22-23(17)9-3-10-24/h4-7,12-13,24H,3,8-11H2,1-2H3/b7-5+
InChIKeyAORXRFHQIXRDQN-FNORWQNLSA-N
XLogP1.31
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 122188669) is 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCc2cnnn2CCCO)cc1OC(C)=O.
What is the InChIKey of 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is AORXRFHQIXRDQN-FNORWQNLSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-14(25)29-18-6-4-16(12-19(18)30-15(2)26)5-7-20(27)28-11-8-17-13-21-22-23(17)9-3-10-24/h4-7,12-13,24H,3,8-11H2,1-2H3/b7-5+.
What are the key properties of 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 417.42 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 122188669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).