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

C42H38O8 — CID 23111038

IUPAC[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1cccc(OCC(COc2cccc(-c3ccccc3)c2)OC(=O)C=C)c1)COc1cccc(-c2ccccc2)c1
InChIInChI=1S/C42H38O8/c1-3-41(43)49-39(27-45-35-20-11-18-33(24-35)31-14-7-5-8-15-31)29-47-37-22-13-23-38(26-37)48-30-40(50-42(44)4-2)28-46-36-21-12-19-34(25-36)32-16-9-6-10-17-32/h3-26,39-40H,1-2,27-30H2
InChIKeyRVCKFIKVFGTYNS-UHFFFAOYSA-N
MW670.76 g/mol
LogP8.13
Rot. Bonds18

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

[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 23111038) has the molecular formula C42H38O8 and a molecular weight of 670.76 g/mol. Its IUPAC name is [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
PubChem CID23111038
Molecular FormulaC42H38O8
Molecular Weight670.76 g/mol
Exact Mass670.26
IUPAC Name[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1cccc(OCC(COc2cccc(-c3ccccc3)c2)OC(=O)C=C)c1)COc1cccc(-c2ccccc2)c1
InChIInChI=1S/C42H38O8/c1-3-41(43)49-39(27-45-35-20-11-18-33(24-35)31-14-7-5-8-15-31)29-47-37-22-13-23-38(26-37)48-30-40(50-42(44)4-2)28-46-36-21-12-19-34(25-36)32-16-9-6-10-17-32/h3-26,39-40H,1-2,27-30H2
InChIKeyRVCKFIKVFGTYNS-UHFFFAOYSA-N
XLogP8.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 58.13
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

[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
[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
methane;tetrakis([1-methoxy-3-(4-phenylphenoxy)propan-2-yl] prop-2-enoate);1,2,2-triphenylethylbenzene
CID 157429034
(1-hydroxy-2-phenoxyethyl) prop-2-enoate
CID 66615997
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[1-[3-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-2-oxo-2-phenylethyl] benzoate
CID 59776104
[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate
CID 91569864
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-(1,3-dithiolane-2-carbonylsulfanyl)-3-[3-[3-(1,3-dithiolane-2-carbonylsulfanyl)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23389513
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate (CID 23111038) is [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1cccc(OCC(COc2cccc(-c3ccccc3)c2)OC(=O)C=C)c1)COc1cccc(-c2ccccc2)c1.
What is the InChIKey of [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is RVCKFIKVFGTYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O8/c1-3-41(43)49-39(27-45-35-20-11-18-33(24-35)31-14-7-5-8-15-31)29-47-37-22-13-23-38(26-37)48-30-40(50-42(44)4-2)28-46-36-21-12-19-34(25-36)32-16-9-6-10-17-32/h3-26,39-40H,1-2,27-30H2.
What are the key properties of [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate?
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 670.76 g/mol, XLogP of 8.13, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23111038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).