[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate

C57H60O17 — CID 138702512

IUPAC[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(COC(=O)C=C)COc1ccc(C(c2ccc(OCC(O)COC(=O)C=C)cc2)C(c2ccc(OCC(O)COC(=O)C=C)cc2)c2ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C57H60O17/c1-7-43(58)29-38(31-70-51(61)8-2)30-66-46-21-13-39(14-22-46)56(40-15-23-47(24-16-40)67-32-44(59)34-71-52(62)9-3)57(41-17-25-48(26-18-41)68-33-45(60)35-72-53(63)10-4)42-19-27-49(28-20-42)69-36-50(74-55(65)12-6)37-73-54(64)11-5/h7-28,38,44-45,50,56-57,59-60H,1-6,29-37H2
InChIKeyYUUNSZYZIQKRMI-UHFFFAOYSA-N
MW1017.09 g/mol
LogP6.66
Rot. Bonds34

About [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate

[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate (PubChem CID 138702512) has the molecular formula C57H60O17 and a molecular weight of 1017.09 g/mol. Its IUPAC name is [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate
PubChem CID138702512
Molecular FormulaC57H60O17
Molecular Weight1017.09 g/mol
Exact Mass1016.38
IUPAC Name[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(COC(=O)C=C)COc1ccc(C(c2ccc(OCC(O)COC(=O)C=C)cc2)C(c2ccc(OCC(O)COC(=O)C=C)cc2)c2ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C57H60O17/c1-7-43(58)29-38(31-70-51(61)8-2)30-66-46-21-13-39(14-22-46)56(40-15-23-47(24-16-40)67-32-44(59)34-71-52(62)9-3)57(41-17-25-48(26-18-41)68-33-45(60)35-72-53(63)10-4)42-19-27-49(28-20-42)69-36-50(74-55(65)12-6)37-73-54(64)11-5/h7-28,38,44-45,50,56-57,59-60H,1-6,29-37H2
InChIKeyYUUNSZYZIQKRMI-UHFFFAOYSA-N
XLogP6.66
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.09
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate with MolForge

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Related Compounds

[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[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
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[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-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
methane;tetrakis([1-methoxy-3-(4-phenylphenoxy)propan-2-yl] prop-2-enoate);1,2,2-triphenylethylbenzene
CID 157429034
[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate
CID 89183361
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 101144744
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate?
The IUPAC name of [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate (CID 138702512) is [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate is C=CC(=O)CC(COC(=O)C=C)COc1ccc(C(c2ccc(OCC(O)COC(=O)C=C)cc2)C(c2ccc(OCC(O)COC(=O)C=C)cc2)c2ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc2)cc1.
What is the InChIKey of [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate?
The InChIKey is YUUNSZYZIQKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60O17/c1-7-43(58)29-38(31-70-51(61)8-2)30-66-46-21-13-39(14-22-46)56(40-15-23-47(24-16-40)67-32-44(59)34-71-52(62)9-3)57(41-17-25-48(26-18-41)68-33-45(60)35-72-53(63)10-4)42-19-27-49(28-20-42)69-36-50(74-55(65)12-6)37-73-54(64)11-5/h7-28,38,44-45,50,56-57,59-60H,1-6,29-37H2.
What are the key properties of [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate?
[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate has a molecular weight of 1017.09 g/mol, XLogP of 6.66, 34 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate is sourced from PubChem (CID 138702512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).