[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

C42H30O8 — CID 118605626

IUPAC[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
SMILESC=CC(=O)Oc1ccc(C#Cc2c(OC(=O)C(=C)C)cc(C#Cc3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C42H30O8/c1-7-39(43)47-34-20-13-30(14-21-34)15-24-36-37(49-41(45)27(3)4)25-31(26-38(36)50-42(46)28(5)6)10-9-29-11-16-32(17-12-29)33-18-22-35(23-19-33)48-40(44)8-2/h7-8,11-14,16-23,25-26H,1-3,5H2,4,6H3
InChIKeyCHCWPINSLWTXPU-UHFFFAOYSA-N
MW662.69 g/mol
LogP7.30
Rot. Bonds9

About [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

[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 (PubChem CID 118605626) has the molecular formula C42H30O8 and a molecular weight of 662.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118605626
Molecular FormulaC42H30O8
Molecular Weight662.69 g/mol
Exact Mass662.19
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(C#Cc2c(OC(=O)C(=C)C)cc(C#Cc3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C42H30O8/c1-7-39(43)47-34-20-13-30(14-21-34)15-24-36-37(49-41(45)27(3)4)25-31(26-38(36)50-42(46)28(5)6)10-9-29-11-16-32(17-12-29)33-18-22-35(23-19-33)48-40(44)8-2/h7-8,11-14,16-23,25-26H,1-3,5H2,4,6H3
InChIKeyCHCWPINSLWTXPU-UHFFFAOYSA-N
XLogP7.30
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[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
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[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-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[(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
[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
[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-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
[4-[2-[2-(2-methylprop-2-enoyloxy)-4-[2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]-5-(2-oxopropanoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]-5-oxaldehydoyloxy-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[4-[2-[5-oxaldehydoyloxy-2-prop-2-enoyloxy-4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate;[4-(2-oxopropanoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 161414615
[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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Oc1ccc(C#Cc2c(OC(=O)C(=C)C)cc(C#Cc3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2OC(=O)C(=C)C)cc1.
What is the InChIKey of [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?
The InChIKey is CHCWPINSLWTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O8/c1-7-39(43)47-34-20-13-30(14-21-34)15-24-36-37(49-41(45)27(3)4)25-31(26-38(36)50-42(46)28(5)6)10-9-29-11-16-32(17-12-29)33-18-22-35(23-19-33)48-40(44)8-2/h7-8,11-14,16-23,25-26H,1-3,5H2,4,6H3.
What are the key properties of [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?
[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 has a molecular weight of 662.69 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118605626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).