[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

C52H50O8 — CID 145447024

IUPAC[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
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OCC(O)COC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C52H50O8/c1-35(2)50(55)59-33-44(53)31-57-48-27-25-42(29-46(48)39-17-11-7-12-18-39)52(5,41-23-21-38(22-24-41)37-15-9-6-10-16-37)43-26-28-49(47(30-43)40-19-13-8-14-20-40)58-32-45(54)34-60-51(56)36(3)4/h6-30,44-45,53-54H,1,3,31-34H2,2,4-5H3
InChIKeyMNULZSGTABYGPX-UHFFFAOYSA-N
MW802.96 g/mol
LogP9.76
Rot. Bonds18

About [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

[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 (PubChem CID 145447024) has the molecular formula C52H50O8 and a molecular weight of 802.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145447024
Molecular FormulaC52H50O8
Molecular Weight802.96 g/mol
Exact Mass802.35
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OCC(O)COC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C52H50O8/c1-35(2)50(55)59-33-44(53)31-57-48-27-25-42(29-46(48)39-17-11-7-12-18-39)52(5,41-23-21-38(22-24-41)37-15-9-6-10-16-37)43-26-28-49(47(30-43)40-19-13-8-14-20-40)58-32-45(54)34-60-51(56)36(3)4/h6-30,44-45,53-54H,1,3,31-34H2,2,4-5H3
InChIKeyMNULZSGTABYGPX-UHFFFAOYSA-N
XLogP9.76
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[1-[1-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]naphthalen-1-yl]-1-(4-phenylphenyl)ethyl]naphthalen-2-yl]oxypropyl] 2-methylprop-2-enoate
CID 145447021
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
[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
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-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446938
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(O)COc1ccc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OCC(O)COC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of [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?
The InChIKey is MNULZSGTABYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50O8/c1-35(2)50(55)59-33-44(53)31-57-48-27-25-42(29-46(48)39-17-11-7-12-18-39)52(5,41-23-21-38(22-24-41)37-15-9-6-10-16-37)43-26-28-49(47(30-43)40-19-13-8-14-20-40)58-32-45(54)34-60-51(56)36(3)4/h6-30,44-45,53-54H,1,3,31-34H2,2,4-5H3.
What are the key properties of [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?
[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 has a molecular weight of 802.96 g/mol, XLogP of 9.76, 18 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-(2-methylprop-2-enoyloxy)propoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145447024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).