[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate

C42H38O9 — CID 118605846

IUPAC[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C=C/c1ccc(C#Cc2cc(OC(=O)C(=C)C)c(CO/C=C/c3ccc(OC(=O)C(=C)C)cc3)c(C)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C42H38O9/c1-26(2)39(43)48-23-21-32-12-10-31(11-13-32)14-17-34-24-37(50-41(45)28(5)6)36(30(9)38(34)51-42(46)29(7)8)25-47-22-20-33-15-18-35(19-16-33)49-40(44)27(3)4/h10-13,15-16,18-24H,1,3,5,7,25H2,2,4,6,8-9H3/b22-20+,23-21+
InChIKeyTUFHBOCEBYIISP-DQPVQCHKSA-N
MW686.76 g/mol
LogP8.12
Rot. Bonds13

About [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate

[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate (PubChem CID 118605846) has the molecular formula C42H38O9 and a molecular weight of 686.76 g/mol. Its IUPAC name is [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
PubChem CID118605846
Molecular FormulaC42H38O9
Molecular Weight686.76 g/mol
Exact Mass686.25
IUPAC Name[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C=C/c1ccc(C#Cc2cc(OC(=O)C(=C)C)c(CO/C=C/c3ccc(OC(=O)C(=C)C)cc3)c(C)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C42H38O9/c1-26(2)39(43)48-23-21-32-12-10-31(11-13-32)14-17-34-24-37(50-41(45)28(5)6)36(30(9)38(34)51-42(46)29(7)8)25-47-22-20-33-15-18-35(19-16-33)49-40(44)27(3)4/h10-13,15-16,18-24H,1,3,5,7,25H2,2,4,6,8-9H3/b22-20+,23-21+
InChIKeyTUFHBOCEBYIISP-DQPVQCHKSA-N
XLogP8.12
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605378
2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate
CID 123454697
2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 123783955
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-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 123777068
[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605730
[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 123740075
2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123613560
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[(E)-2-[4-[2-[3-(2-fluoroethoxy)-2,5-bis[(E)-2-(2-methylprop-2-enoyloxy)ethenyl]-4-[2-[4-[(E)-2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605413
[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
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate (CID 118605846) is [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate is C=C(C)C(=O)O/C=C/c1ccc(C#Cc2cc(OC(=O)C(=C)C)c(CO/C=C/c3ccc(OC(=O)C(=C)C)cc3)c(C)c2OC(=O)C(=C)C)cc1.
What is the InChIKey of [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
The InChIKey is TUFHBOCEBYIISP-DQPVQCHKSA-N. The full InChI is InChI=1S/C42H38O9/c1-26(2)39(43)48-23-21-32-12-10-31(11-13-32)14-17-34-24-37(50-41(45)28(5)6)36(30(9)38(34)51-42(46)29(7)8)25-47-22-20-33-15-18-35(19-16-33)49-40(44)27(3)4/h10-13,15-16,18-24H,1,3,5,7,25H2,2,4,6,8-9H3/b22-20+,23-21+.
What are the key properties of [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate?
[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate has a molecular weight of 686.76 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).