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'}

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Related Compounds

(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231977
(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
CID 118715453
3-[4-[2-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyethyl]triazol-1-yl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 122188676
5-hydroxy-2-[[4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]triazol-1-yl]methyl]pyran-4-one
CID 164619685
(2R)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
CID 118715442
(2R)-2-[5-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
CID 118715443
(2R)-2-[5-[4-[10-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
CID 118715444
(2S)-2-[5-[4-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
CID 118715446
(2S)-2-[5-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]pentyl]-2,3-dihydropyran-6-one
CID 118715449
(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[7-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
CID 118715451
2-[3-(3-hydroxypropyl)triazol-4-yl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 122188669
4-[3-(3-hydroxypropyl)triazol-4-yl]butyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 122188670

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).