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

C36H36O6 — CID 118907437

IUPAC[4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)COc1cc(-c2ccc(OC(=O)C(=C)C)cc2)c(OCC(=C)C)cc1/C=C/c1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C36H36O6/c1-23(2)21-39-33-20-32(28-13-17-31(18-14-28)42-36(38)26(7)8)34(40-22-24(3)4)19-29(33)12-9-27-10-15-30(16-11-27)41-35(37)25(5)6/h9-20H,1,3,5,7,21-22H2,2,4,6,8H3/b12-9+
InChIKeyBFWWNXJFCWPTLM-FMIVXFBMSA-N
MW564.68 g/mol
LogP8.40
Rot. Bonds13

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

[4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118907437) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118907437
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name[4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)COc1cc(-c2ccc(OC(=O)C(=C)C)cc2)c(OCC(=C)C)cc1/C=C/c1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C36H36O6/c1-23(2)21-39-33-20-32(28-13-17-31(18-14-28)42-36(38)26(7)8)34(40-22-24(3)4)19-29(33)12-9-27-10-15-30(16-11-27)41-35(37)25(5)6/h9-20H,1,3,5,7,21-22H2,2,4,6,8H3/b12-9+
InChIKeyBFWWNXJFCWPTLM-FMIVXFBMSA-N
XLogP8.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118975635
[4-[(E)-2-[2,5-bis(2,2-difluoroethenoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118907439
[4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 144737094
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277
[6-[4-methoxy-2-(2-methylprop-2-enoxy)phenyl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 137445339
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate
CID 118907533
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 118907437) is [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)COc1cc(-c2ccc(OC(=O)C(=C)C)cc2)c(OCC(=C)C)cc1/C=C/c1ccc(OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is BFWWNXJFCWPTLM-FMIVXFBMSA-N. The full InChI is InChI=1S/C36H36O6/c1-23(2)21-39-33-20-32(28-13-17-31(18-14-28)42-36(38)26(7)8)34(40-22-24(3)4)19-29(33)12-9-27-10-15-30(16-11-27)41-35(37)25(5)6/h9-20H,1,3,5,7,21-22H2,2,4,6,8H3/b12-9+.
What are the key properties of [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
[4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118907437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).