[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate

C42H50O3 — CID 121306738

IUPAC[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1
InChIInChI=1S/C42H50O3/c1-29(2)40(43)45-41(6,7)25-26-44-42(8,9)39-37(31(4)34-21-15-11-16-22-34)27-36(30(3)33-19-13-10-14-20-33)28-38(39)32(5)35-23-17-12-18-24-35/h10-24,27-28,30-32H,1,25-26H2,2-9H3
InChIKeyXESJHWVOPLLRHE-UHFFFAOYSA-N
MW602.86 g/mol
LogP10.68
Rot. Bonds13

About [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate

[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate (PubChem CID 121306738) has the molecular formula C42H50O3 and a molecular weight of 602.86 g/mol. Its IUPAC name is [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
PubChem CID121306738
Molecular FormulaC42H50O3
Molecular Weight602.86 g/mol
Exact Mass602.38
IUPAC Name[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1
InChIInChI=1S/C42H50O3/c1-29(2)40(43)45-41(6,7)25-26-44-42(8,9)39-37(31(4)34-21-15-11-16-22-34)27-36(30(3)33-19-13-10-14-20-33)28-38(39)32(5)35-23-17-12-18-24-35/h10-24,27-28,30-32H,1,25-26H2,2-9H3
InChIKeyXESJHWVOPLLRHE-UHFFFAOYSA-N
XLogP10.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethyl-6-[3-methyl-3-[2,4,6-tris(1-phenylethyl)phenoxy]butoxy]hept-1-en-3-one
CID 174319383
2-[2-(3-methylbutoxy)propan-2-yl]-1,3,5-tris(1-phenylethyl)benzene
CID 91087300
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455
[2-methyl-4-[2-[4-[2-[4-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 89135330
[2-methyl-4-(1-naphthalen-2-ylethoxy)butan-2-yl] 2-methylprop-2-enoate
CID 59482716
2-methylprop-2-enoic acid;1,3,5-tris(1-phenylethyl)-2-[2,4,6-tris(1-phenylethyl)phenoxy]benzene
CID 68867034
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
2-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-1,3,5-tris(1-phenylethyl)benzene
CID 130350859
(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
CID 160698630
[4-[2,4-dimethyl-5-[methyl-bis(trimethylsilyloxy)silyl]pentan-2-yl]oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 91034972
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
CID 89262538

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate (CID 121306738) is [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1.
What is the InChIKey of [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XESJHWVOPLLRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O3/c1-29(2)40(43)45-41(6,7)25-26-44-42(8,9)39-37(31(4)34-21-15-11-16-22-34)27-36(30(3)33-19-13-10-14-20-33)28-38(39)32(5)35-23-17-12-18-24-35/h10-24,27-28,30-32H,1,25-26H2,2-9H3.
What are the key properties of [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 602.86 g/mol, XLogP of 10.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 121306738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).