[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate

C44H42O8 — CID 23111057

IUPAC[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1cccc(OCC(COc2cccc(-c3ccccc3)c2)OC(=O)C(=C)C)c1)COc1cccc(-c2ccccc2)c1
InChIInChI=1S/C44H42O8/c1-31(2)43(45)51-41(27-47-37-20-11-18-35(24-37)33-14-7-5-8-15-33)29-49-39-22-13-23-40(26-39)50-30-42(52-44(46)32(3)4)28-48-38-21-12-19-36(25-38)34-16-9-6-10-17-34/h5-26,41-42H,1,3,27-30H2,2,4H3
InChIKeyXQUNXULGOMQPNG-UHFFFAOYSA-N
MW698.81 g/mol
LogP8.91
Rot. Bonds18

About [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate

[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 23111057) has the molecular formula C44H42O8 and a molecular weight of 698.81 g/mol. Its IUPAC name is [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID23111057
Molecular FormulaC44H42O8
Molecular Weight698.81 g/mol
Exact Mass698.29
IUPAC Name[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1cccc(OCC(COc2cccc(-c3ccccc3)c2)OC(=O)C(=C)C)c1)COc1cccc(-c2ccccc2)c1
InChIInChI=1S/C44H42O8/c1-31(2)43(45)51-41(27-47-37-20-11-18-35(24-37)33-14-7-5-8-15-33)29-49-39-22-13-23-40(26-39)50-30-42(52-44(46)32(3)4)28-48-38-21-12-19-36(25-38)34-16-9-6-10-17-34/h5-26,41-42H,1,3,27-30H2,2,4H3
InChIKeyXQUNXULGOMQPNG-UHFFFAOYSA-N
XLogP8.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 58.91
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

[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224407
[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224428
[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 157171228
[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
CID 68949380
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
CID 23434433
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate (CID 23111057) is [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COc1cccc(OCC(COc2cccc(-c3ccccc3)c2)OC(=O)C(=C)C)c1)COc1cccc(-c2ccccc2)c1.
What is the InChIKey of [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XQUNXULGOMQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O8/c1-31(2)43(45)51-41(27-47-37-20-11-18-35(24-37)33-14-7-5-8-15-33)29-49-39-22-13-23-40(26-39)50-30-42(52-44(46)32(3)4)28-48-38-21-12-19-36(25-38)34-16-9-6-10-17-34/h5-26,41-42H,1,3,27-30H2,2,4H3.
What are the key properties of [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate?
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 698.81 g/mol, XLogP of 8.91, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 23111057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).