[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate

C23H28O7 — CID 118443194

IUPAC[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(Cc2ccc(OCC(O)COC)cc2)cc1
InChIInChI=1S/C23H28O7/c1-3-23(26)30-16-20(25)15-29-22-10-6-18(7-11-22)12-17-4-8-21(9-5-17)28-14-19(24)13-27-2/h3-11,19-20,24-25H,1,12-16H2,2H3
InChIKeyBWMYEUNRASBCJC-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.13
Rot. Bonds13

About [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate (PubChem CID 118443194) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
PubChem CID118443194
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(Cc2ccc(OCC(O)COC)cc2)cc1
InChIInChI=1S/C23H28O7/c1-3-23(26)30-16-20(25)15-29-22-10-6-18(7-11-22)12-17-4-8-21(9-5-17)28-14-19(24)13-27-2/h3-11,19-20,24-25H,1,12-16H2,2H3
InChIKeyBWMYEUNRASBCJC-UHFFFAOYSA-N
XLogP2.13
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate
CID 118443193
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[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
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 101144744
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
[2-hydroxy-3-[3-(2-hydroxy-3-prop-2-enoyloxypropoxy)-5-[1,2,2-tris[3,5-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-enoate
CID 59476740
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate (CID 118443194) is [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(Cc2ccc(OCC(O)COC)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate?
The InChIKey is BWMYEUNRASBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-3-23(26)30-16-20(25)15-29-22-10-6-18(7-11-22)12-17-4-8-21(9-5-17)28-14-19(24)13-27-2/h3-11,19-20,24-25H,1,12-16H2,2H3.
What are the key properties of [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate has a molecular weight of 416.47 g/mol, XLogP of 2.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 118443194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).