[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate

C31H30O6 — CID 135266625

IUPAC[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C31H30O6/c1-19(2)28(32)35-24-15-10-22(11-16-24)26-17-12-23(18-27(26)37-29(33)20(3)4)21-8-13-25(14-9-21)36-30(34)31(5,6)7/h8-18H,1,3H2,2,4-7H3
InChIKeyZAJLYQHILCORMG-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.94
Rot. Bonds7

About [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate

[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 135266625) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID135266625
Molecular FormulaC31H30O6
Molecular Weight498.58 g/mol
Exact Mass498.20
IUPAC Name[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C31H30O6/c1-19(2)28(32)35-24-15-10-22(11-16-24)26-17-12-23(18-27(26)37-29(33)20(3)4)21-8-13-25(14-9-21)36-30(34)31(5,6)7/h8-18H,1,3H2,2,4-7H3
InChIKeyZAJLYQHILCORMG-UHFFFAOYSA-N
XLogP6.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
2-(2,2-dimethylpropanoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
CID 174246226
[2-(4-methoxyphenyl)-5-(4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 134244888

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate (CID 135266625) is [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3)cc2OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is ZAJLYQHILCORMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6/c1-19(2)28(32)35-24-15-10-22(11-16-24)26-17-12-23(18-27(26)37-29(33)20(3)4)21-8-13-25(14-9-21)36-30(34)31(5,6)7/h8-18H,1,3H2,2,4-7H3.
What are the key properties of [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 498.58 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135266625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).