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

C39H30O8 — CID 123751698

IUPAC2-[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
SMILESC=CC(=O)OC=Cc1ccc(C#Cc2cc(C=COC(=O)C(=C)C)c(-c3ccc(C=COC(=O)C=C)cc3)cc2OC(=O)C=C)cc1
InChIInChI=1S/C39H30O8/c1-6-36(40)44-22-19-29-11-9-28(10-12-29)15-18-33-25-32(21-24-46-39(43)27(4)5)34(26-35(33)47-38(42)8-3)31-16-13-30(14-17-31)20-23-45-37(41)7-2/h6-14,16-17,19-26H,1-4H2,5H3
InChIKeyFSDUMXMVHSFLQN-UHFFFAOYSA-N
MW626.66 g/mol
LogP7.33
Rot. Bonds12

About 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

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 (PubChem CID 123751698) has the molecular formula C39H30O8 and a molecular weight of 626.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123751698
Molecular FormulaC39H30O8
Molecular Weight626.66 g/mol
Exact Mass626.19
IUPAC Name2-[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
SMILESC=CC(=O)OC=Cc1ccc(C#Cc2cc(C=COC(=O)C(=C)C)c(-c3ccc(C=COC(=O)C=C)cc3)cc2OC(=O)C=C)cc1
InChIInChI=1S/C39H30O8/c1-6-36(40)44-22-19-29-11-9-28(10-12-29)15-18-33-25-32(21-24-46-39(43)27(4)5)34(26-35(33)47-38(42)8-3)31-16-13-30(14-17-31)20-23-45-37(41)7-2/h6-14,16-17,19-26H,1-4H2,5H3
InChIKeyFSDUMXMVHSFLQN-UHFFFAOYSA-N
XLogP7.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[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-[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-[5-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605749
[(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-[3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-[2-oxaldehydoyloxy-5-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] prop-2-enoate;[4-(2-oxopropanoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 158439180
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[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-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[(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
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OC=Cc1ccc(C#Cc2cc(C=COC(=O)C(=C)C)c(-c3ccc(C=COC(=O)C=C)cc3)cc2OC(=O)C=C)cc1.
What is the InChIKey of 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?
The InChIKey is FSDUMXMVHSFLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O8/c1-6-36(40)44-22-19-29-11-9-28(10-12-29)15-18-33-25-32(21-24-46-39(43)27(4)5)34(26-35(33)47-38(42)8-3)31-16-13-30(14-17-31)20-23-45-37(41)7-2/h6-14,16-17,19-26H,1-4H2,5H3.
What are the key properties of 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?
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 has a molecular weight of 626.66 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123751698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).