[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate

C26H32O8 — CID 166781676

IUPAC[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(C)=O)cc2)cc1
InChIInChI=1S/C26H32O8/c1-5-25(30)34-17-22(29)16-33-24-12-8-20(9-13-24)26(3,4)19-6-10-23(11-7-19)32-15-21(28)14-31-18(2)27/h5-13,21-22,28-29H,1,14-17H2,2-4H3
InChIKeyMQWKTFBQXGNUKD-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.78
Rot. Bonds13

About [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate

[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate (PubChem CID 166781676) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
PubChem CID166781676
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(C)=O)cc2)cc1
InChIInChI=1S/C26H32O8/c1-5-25(30)34-17-22(29)16-33-24-12-8-20(9-13-24)26(3,4)19-6-10-23(11-7-19)32-15-21(28)14-31-18(2)27/h5-13,21-22,28-29H,1,14-17H2,2-4H3
InChIKeyMQWKTFBQXGNUKD-UHFFFAOYSA-N
XLogP2.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
[3-[4-[2-[4-[3-(2-formylprop-2-enoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 135300925
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 167345216
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 170238562
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
1-ethenoxy-3-[4-[2-[4-(3-ethenoxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 69463791
[2-hydroxy-3-[4-[2-[4-(4-methyl-3-oxopent-4-enoxy)phenyl]propan-2-yl]phenoxy]propyl] but-2-enoate
CID 69305186
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate (CID 166781676) is [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(C)=O)cc2)cc1.
What is the InChIKey of [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
The InChIKey is MQWKTFBQXGNUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8/c1-5-25(30)34-17-22(29)16-33-24-12-8-20(9-13-24)26(3,4)19-6-10-23(11-7-19)32-15-21(28)14-31-18(2)27/h5-13,21-22,28-29H,1,14-17H2,2-4H3.
What are the key properties of [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate has a molecular weight of 472.53 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 166781676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).