2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene

C64H64O3 — CID 68867034

IUPAC2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
SMILESC=C(C)C(=O)O.CC(c1ccccc1)c1cc(C(C)c2ccccc2)c(Oc2c(C(C)c3ccccc3)cc(C(C)c3ccccc3)cc2C(C)c2ccccc2)c(C(C)c2ccccc2)c1
InChIInChI=1S/C60H58O.C4H6O2/c1-41(47-25-13-7-14-26-47)53-37-55(43(3)49-29-17-9-18-30-49)59(56(38-53)44(4)50-31-19-10-20-32-50)61-60-57(45(5)51-33-21-11-22-34-51)39-54(42(2)48-27-15-8-16-28-48)40-58(60)46(6)52-35-23-12-24-36-52;1-3(2)4(5)6/h7-46H,1-6H3;1H2,2H3,(H,5,6)
InChIKeyZMEOQSPSHNKBRQ-UHFFFAOYSA-N
MW881.21 g/mol
LogP17.04
Rot. Bonds15

About 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene

2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene (PubChem CID 68867034) has the molecular formula C64H64O3 and a molecular weight of 881.21 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
PubChem CID68867034
Molecular FormulaC64H64O3
Molecular Weight881.21 g/mol
Exact Mass880.49
IUPAC Name2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
SMILESC=C(C)C(=O)O.CC(c1ccccc1)c1cc(C(C)c2ccccc2)c(Oc2c(C(C)c3ccccc3)cc(C(C)c3ccccc3)cc2C(C)c2ccccc2)c(C(C)c2ccccc2)c1
InChIInChI=1S/C60H58O.C4H6O2/c1-41(47-25-13-7-14-26-47)53-37-55(43(3)49-29-17-9-18-30-49)59(56(38-53)44(4)50-31-19-10-20-32-50)61-60-57(45(5)51-33-21-11-22-34-51)39-54(42(2)48-27-15-8-16-28-48)40-58(60)46(6)52-35-23-12-24-36-52;1-3(2)4(5)6/h7-46H,1-6H3;1H2,2H3,(H,5,6)
InChIKeyZMEOQSPSHNKBRQ-UHFFFAOYSA-N
XLogP17.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.21
LogP ≤ 517.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene?
The IUPAC name of 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene (CID 68867034) is 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene.
What is the SMILES notation for 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene?
The canonical SMILES for 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene is C=C(C)C(=O)O.CC(c1ccccc1)c1cc(C(C)c2ccccc2)c(Oc2c(C(C)c3ccccc3)cc(C(C)c3ccccc3)cc2C(C)c2ccccc2)c(C(C)c2ccccc2)c1.
What is the InChIKey of 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene?
The InChIKey is ZMEOQSPSHNKBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58O.C4H6O2/c1-41(47-25-13-7-14-26-47)53-37-55(43(3)49-29-17-9-18-30-49)59(56(38-53)44(4)50-31-19-10-20-32-50)61-60-57(45(5)51-33-21-11-22-34-51)39-54(42(2)48-27-15-8-16-28-48)40-58(60)46(6)52-35-23-12-24-36-52;1-3(2)4(5)6/h7-46H,1-6H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene?
2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene has a molecular weight of 881.21 g/mol, XLogP of 17.04, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene is sourced from PubChem (CID 68867034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).