2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate

C37H38O6 — CID 134385835

IUPAC2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCOC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C37H38O6/c1-27(2)35(38)42-25-23-40-33-19-15-31(16-20-33)37(29-11-7-5-8-12-29,30-13-9-6-10-14-30)32-17-21-34(22-18-32)41-24-26-43-36(39)28(3)4/h5-22,28H,1,23-26H2,2-4H3
InChIKeyZPGQAUZFPOAWAU-UHFFFAOYSA-N
MW578.71 g/mol
LogP7.15
Rot. Bonds14

About 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate

2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate (PubChem CID 134385835) has the molecular formula C37H38O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
PubChem CID134385835
Molecular FormulaC37H38O6
Molecular Weight578.71 g/mol
Exact Mass578.27
IUPAC Name2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCOC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C37H38O6/c1-27(2)35(38)42-25-23-40-33-19-15-31(16-20-33)37(29-11-7-5-8-12-29,30-13-9-6-10-14-30)32-17-21-34(22-18-32)41-24-26-43-36(39)28(3)4/h5-22,28H,1,23-26H2,2-4H3
InChIKeyZPGQAUZFPOAWAU-UHFFFAOYSA-N
XLogP7.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 130411797
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2-phenoxyethyl) 2-acetyl-3-methylidenebutanedioate
CID 69167558
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate
CID 154932517
2-[4-(2-hydroxy-2-phenylacetyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 153322915
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 54281039
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate (CID 134385835) is 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate is C=C(C)C(=O)OCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCOC(=O)C(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate?
The InChIKey is ZPGQAUZFPOAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O6/c1-27(2)35(38)42-25-23-40-33-19-15-31(16-20-33)37(29-11-7-5-8-12-29,30-13-9-6-10-14-30)32-17-21-34(22-18-32)41-24-26-43-36(39)28(3)4/h5-22,28H,1,23-26H2,2-4H3.
What are the key properties of 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate?
2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate has a molecular weight of 578.71 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 134385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).