[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate

C47H34O8 — CID 118605601

IUPAC[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2c(/C=C/OC(=O)C(=C)C)cc(C#Cc3ccc(-c4ccc(C#COC(=O)C(=C)C)cc4)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C47H34O8/c1-8-44(48)54-41-22-15-35(16-23-41)17-24-42-40(26-28-53-46(50)32(4)5)29-37(30-43(42)55-47(51)33(6)7)10-9-34-11-18-38(19-12-34)39-20-13-36(14-21-39)25-27-52-45(49)31(2)3/h8,11-16,18-23,26,28-30H,1-2,4,6H2,3,5,7H3/b28-26+
InChIKeyOVBFZBIXQUZSBD-BYCLXTJYSA-N
MW726.78 g/mol
LogP8.24
Rot. Bonds9

About [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate

[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate (PubChem CID 118605601) has the molecular formula C47H34O8 and a molecular weight of 726.78 g/mol. Its IUPAC name is [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
PubChem CID118605601
Molecular FormulaC47H34O8
Molecular Weight726.78 g/mol
Exact Mass726.23
IUPAC Name[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2c(/C=C/OC(=O)C(=C)C)cc(C#Cc3ccc(-c4ccc(C#COC(=O)C(=C)C)cc4)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C47H34O8/c1-8-44(48)54-41-22-15-35(16-23-41)17-24-42-40(26-28-53-46(50)32(4)5)29-37(30-43(42)55-47(51)33(6)7)10-9-34-11-18-38(19-12-34)39-20-13-36(14-21-39)25-27-52-45(49)31(2)3/h8,11-16,18-23,26,28-30H,1-2,4,6H2,3,5,7H3/b28-26+
InChIKeyOVBFZBIXQUZSBD-BYCLXTJYSA-N
XLogP8.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605626
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605323
[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605874
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590
[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605532
[4-[4-[2-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
2-[4-prop-2-enoyloxy-2-[4-(2-prop-2-enoyloxyethenyl)phenyl]-5-[2-[4-(2-prop-2-enoyloxyethenyl)phenyl]ethynyl]phenyl]ethenyl 2-methylprop-2-enoate
CID 123751698
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate (CID 118605601) is [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2c(/C=C/OC(=O)C(=C)C)cc(C#Cc3ccc(-c4ccc(C#COC(=O)C(=C)C)cc4)cc3)cc2OC(=O)C(=C)C)cc1.
What is the InChIKey of [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The InChIKey is OVBFZBIXQUZSBD-BYCLXTJYSA-N. The full InChI is InChI=1S/C47H34O8/c1-8-44(48)54-41-22-15-35(16-23-41)17-24-42-40(26-28-53-46(50)32(4)5)29-37(30-43(42)55-47(51)33(6)7)10-9-34-11-18-38(19-12-34)39-20-13-36(14-21-39)25-27-52-45(49)31(2)3/h8,11-16,18-23,26,28-30H,1-2,4,6H2,3,5,7H3/b28-26+.
What are the key properties of [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate has a molecular weight of 726.78 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).