[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate

C39H40O8 — CID 139769576

IUPAC[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C39H40O8/c1-5-37(42)46-25-31(40)23-44-35-19-17-29(21-33(35)27-13-9-7-10-14-27)39(3,4)30-18-20-36(34(22-30)28-15-11-8-12-16-28)45-24-32(41)26-47-38(43)6-2/h5-22,31-32,40-41H,1-2,23-26H2,3-4H3
InChIKeyQSXZCXUHMRGUOI-UHFFFAOYSA-N
MW636.74 g/mol
LogP6.28
Rot. Bonds16

About [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate (PubChem CID 139769576) has the molecular formula C39H40O8 and a molecular weight of 636.74 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
PubChem CID139769576
Molecular FormulaC39H40O8
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC Name[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C39H40O8/c1-5-37(42)46-25-31(40)23-44-35-19-17-29(21-33(35)27-13-9-7-10-14-27)39(3,4)30-18-20-36(34(22-30)28-15-11-8-12-16-28)45-24-32(41)26-47-38(43)6-2/h5-22,31-32,40-41H,1-2,23-26H2,3-4H3
InChIKeyQSXZCXUHMRGUOI-UHFFFAOYSA-N
XLogP6.28
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.28
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

[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839
[2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]propyl] 2-methylprop-2-enoate
CID 145447024
[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-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate
CID 18755717
[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-(2-phenylphenyl)propyl] prop-2-enoate
CID 54032362
[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-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
2-[2-[2-[2-phenyl-4-[3-phenyl-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 139696115

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate (CID 139769576) is [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate?
The InChIKey is QSXZCXUHMRGUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O8/c1-5-37(42)46-25-31(40)23-44-35-19-17-29(21-33(35)27-13-9-7-10-14-27)39(3,4)30-18-20-36(34(22-30)28-15-11-8-12-16-28)45-24-32(41)26-47-38(43)6-2/h5-22,31-32,40-41H,1-2,23-26H2,3-4H3.
What are the key properties of [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate has a molecular weight of 636.74 g/mol, XLogP of 6.28, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 139769576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).