[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate

C31H28O6 — CID 118907377

IUPAC[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(OC(=O)/C(C)=C/C)c2)cc1
InChIInChI=1S/C31H28O6/c1-7-21(6)31(34)37-28-18-24(22-8-13-25(14-9-22)35-29(32)19(2)3)12-17-27(28)23-10-15-26(16-11-23)36-30(33)20(4)5/h7-18H,2,4H2,1,3,5-6H3/b21-7+
InChIKeySSUHECHMOSKHBW-QPSGOUHRSA-N
MW496.56 g/mol
LogP6.86
Rot. Bonds8

About [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate

[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate (PubChem CID 118907377) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
PubChem CID118907377
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(OC(=O)/C(C)=C/C)c2)cc1
InChIInChI=1S/C31H28O6/c1-7-21(6)31(34)37-28-18-24(22-8-13-25(14-9-22)35-29(32)19(2)3)12-17-27(28)23-10-15-26(16-11-23)36-30(33)20(4)5/h7-18H,2,4H2,1,3,5-6H3/b21-7+
InChIKeySSUHECHMOSKHBW-QPSGOUHRSA-N
XLogP6.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.86
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

[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[2-(4-methoxyphenyl)-5-(4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 134244888
2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118907602
[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate
CID 118907533
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[2-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 145122374

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate (CID 118907377) is [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)c(OC(=O)/C(C)=C/C)c2)cc1.
What is the InChIKey of [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate?
The InChIKey is SSUHECHMOSKHBW-QPSGOUHRSA-N. The full InChI is InChI=1S/C31H28O6/c1-7-21(6)31(34)37-28-18-24(22-8-13-25(14-9-22)35-29(32)19(2)3)12-17-27(28)23-10-15-26(16-11-23)36-30(33)20(4)5/h7-18H,2,4H2,1,3,5-6H3/b21-7+.
What are the key properties of [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate?
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate has a molecular weight of 496.56 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 118907377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).