[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate

C26H26O8 — CID 169320175

IUPAC[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate
SMILESC#CC(=O)OCC(O)COc1ccc(C(C)c2ccc(OCC(O)COC(=O)C#C)cc2)cc1
InChIInChI=1S/C26H26O8/c1-4-25(29)33-16-21(27)14-31-23-10-6-19(7-11-23)18(3)20-8-12-24(13-9-20)32-15-22(28)17-34-26(30)5-2/h1-2,6-13,18,21-22,27-28H,14-17H2,3H3
InChIKeySZCJLQXOHOKBAH-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.67
Rot. Bonds12

About [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate

[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate (PubChem CID 169320175) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate
PubChem CID169320175
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Name[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate
SMILESC#CC(=O)OCC(O)COc1ccc(C(C)c2ccc(OCC(O)COC(=O)C#C)cc2)cc1
InChIInChI=1S/C26H26O8/c1-4-25(29)33-16-21(27)14-31-23-10-6-19(7-11-23)18(3)20-8-12-24(13-9-20)32-15-22(28)17-34-26(30)5-2/h1-2,6-13,18,21-22,27-28H,14-17H2,3H3
InChIKeySZCJLQXOHOKBAH-UHFFFAOYSA-N
XLogP1.67
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate with MolForge

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Related Compounds

3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
[3-[4-[1-[4-[3-(furan-2-carbonyloxy)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl] furan-2-carboxylate
CID 164930337
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
CID 101328609
(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate
CID 54213280
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374
1-[4-[(1S)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988221
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
3-[4-[(1R)-1-hydroxyethyl]phenoxy]-2-methylpropanamide
CID 63364284
1-ethoxy-3-[4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 78954639

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate?
The IUPAC name of [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate (CID 169320175) is [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate.
What is the SMILES notation for [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate?
The canonical SMILES for [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate is C#CC(=O)OCC(O)COc1ccc(C(C)c2ccc(OCC(O)COC(=O)C#C)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate?
The InChIKey is SZCJLQXOHOKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O8/c1-4-25(29)33-16-21(27)14-31-23-10-6-19(7-11-23)18(3)20-8-12-24(13-9-20)32-15-22(28)17-34-26(30)5-2/h1-2,6-13,18,21-22,27-28H,14-17H2,3H3.
What are the key properties of [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate?
[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate has a molecular weight of 466.49 g/mol, XLogP of 1.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate is sourced from PubChem (CID 169320175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).