[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate

C48H42O8 — CID 118671524

IUPAC[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccccc1)COc1ccc(-c2ccccc2-c2ccccc2-c2ccc(OCC(COc3ccccc3)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C48H42O8/c1-3-47(49)55-41(31-51-37-15-7-5-8-16-37)33-53-39-27-23-35(24-28-39)43-19-11-13-21-45(43)46-22-14-12-20-44(46)36-25-29-40(30-26-36)54-34-42(56-48(50)4-2)32-52-38-17-9-6-10-18-38/h3-30,41-42H,1-2,31-34H2
InChIKeyARZADAGBECFOCQ-UHFFFAOYSA-N
MW746.86 g/mol
LogP9.80
Rot. Bonds19

About [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate

[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 118671524) has the molecular formula C48H42O8 and a molecular weight of 746.86 g/mol. Its IUPAC name is [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
PubChem CID118671524
Molecular FormulaC48H42O8
Molecular Weight746.86 g/mol
Exact Mass746.29
IUPAC Name[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccccc1)COc1ccc(-c2ccccc2-c2ccccc2-c2ccc(OCC(COc3ccccc3)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C48H42O8/c1-3-47(49)55-41(31-51-37-15-7-5-8-16-37)33-53-39-27-23-35(24-28-39)43-19-11-13-21-45(43)46-22-14-12-20-44(46)36-25-29-40(30-26-36)54-34-42(56-48(50)4-2)32-52-38-17-9-6-10-18-38/h3-30,41-42H,1-2,31-34H2
InChIKeyARZADAGBECFOCQ-UHFFFAOYSA-N
XLogP9.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;tetrakis([1-methoxy-3-(4-phenylphenoxy)propan-2-yl] prop-2-enoate);1,2,2-triphenylethylbenzene
CID 157429034
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
(1-hydroxy-2-phenoxyethyl) prop-2-enoate
CID 66615997
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-(4-formylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 145121720
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024

Frequently Asked Questions

What is the IUPAC name of [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate (CID 118671524) is [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccccc1)COc1ccc(-c2ccccc2-c2ccccc2-c2ccc(OCC(COc3ccccc3)OC(=O)C=C)cc2)cc1.
What is the InChIKey of [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is ARZADAGBECFOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O8/c1-3-47(49)55-41(31-51-37-15-7-5-8-16-37)33-53-39-27-23-35(24-28-39)43-19-11-13-21-45(43)46-22-14-12-20-44(46)36-25-29-40(30-26-36)54-34-42(56-48(50)4-2)32-52-38-17-9-6-10-18-38/h3-30,41-42H,1-2,31-34H2.
What are the key properties of [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate?
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 746.86 g/mol, XLogP of 9.80, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 118671524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).