[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate

C37H30O9 — CID 118605836

IUPAC[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C#Cc2ccc(OC(=O)C=C)cc2)c(C)c(OC(=O)C=C)c1/C=C/COc1ccc(OC(=O)C=C)cc1
InChIInChI=1S/C37H30O9/c1-6-33(38)43-24-28-23-27(15-12-26-13-16-30(17-14-26)44-34(39)7-2)25(5)37(46-36(41)9-4)32(28)11-10-22-42-29-18-20-31(21-19-29)45-35(40)8-3/h6-11,13-14,16-21,23H,1-4,22,24H2,5H3/b11-10+
InChIKeyHDUJRKAYLLKQSS-ZHACJKMWSA-N
MW618.64 g/mol
LogP5.99
Rot. Bonds13

About [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate

[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate (PubChem CID 118605836) has the molecular formula C37H30O9 and a molecular weight of 618.64 g/mol. Its IUPAC name is [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate
PubChem CID118605836
Molecular FormulaC37H30O9
Molecular Weight618.64 g/mol
Exact Mass618.19
IUPAC Name[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C#Cc2ccc(OC(=O)C=C)cc2)c(C)c(OC(=O)C=C)c1/C=C/COc1ccc(OC(=O)C=C)cc1
InChIInChI=1S/C37H30O9/c1-6-33(38)43-24-28-23-27(15-12-26-13-16-30(17-14-26)44-34(39)7-2)25(5)37(46-36(41)9-4)32(28)11-10-22-42-29-18-20-31(21-19-29)45-35(40)8-3/h6-11,13-14,16-21,23H,1-4,22,24H2,5H3/b11-10+
InChIKeyHDUJRKAYLLKQSS-ZHACJKMWSA-N
XLogP5.99
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate
CID 123652834
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
CID 118605445
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
[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate
CID 118605481
[4-[2-[4-[2-[5-fluoro-2-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605524
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
3-(4-prop-2-enoyloxyphenyl)prop-2-enyl prop-2-enoate
CID 54376177
[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-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605344
[4-[2-[2-(2-fluoroethyl)-3-prop-2-enoyloxy-5-(prop-2-enoyloxymethoxy)-4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]methyl prop-2-enoate
CID 118605418

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate (CID 118605836) is [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(C#Cc2ccc(OC(=O)C=C)cc2)c(C)c(OC(=O)C=C)c1/C=C/COc1ccc(OC(=O)C=C)cc1.
What is the InChIKey of [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate?
The InChIKey is HDUJRKAYLLKQSS-ZHACJKMWSA-N. The full InChI is InChI=1S/C37H30O9/c1-6-33(38)43-24-28-23-27(15-12-26-13-16-30(17-14-26)44-34(39)7-2)25(5)37(46-36(41)9-4)32(28)11-10-22-42-29-18-20-31(21-19-29)45-35(40)8-3/h6-11,13-14,16-21,23H,1-4,22,24H2,5H3/b11-10+.
What are the key properties of [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate?
[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate has a molecular weight of 618.64 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 118605836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).