2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate

C37H27FO8 — CID 123268443

IUPAC2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate
SMILESC=CC(=O)OC=Cc1ccc(C#Cc2c(F)c(OC(=O)C=C)c(-c3ccc(C=COC(=O)C=C)cc3)c(C)c2OC(=O)C=C)cc1
InChIInChI=1S/C37H27FO8/c1-6-30(39)43-22-20-26-12-10-25(11-13-26)16-19-29-35(38)37(46-33(42)9-4)34(24(5)36(29)45-32(41)8-3)28-17-14-27(15-18-28)21-23-44-31(40)7-2/h6-15,17-18,20-23H,1-4H2,5H3
InChIKeyIOAVNBRXPWQPHF-UHFFFAOYSA-N
MW618.61 g/mol
LogP6.78
Rot. Bonds11

About 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate

2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate (PubChem CID 123268443) has the molecular formula C37H27FO8 and a molecular weight of 618.61 g/mol. Its IUPAC name is 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate
PubChem CID123268443
Molecular FormulaC37H27FO8
Molecular Weight618.61 g/mol
Exact Mass618.17
IUPAC Name2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate
SMILESC=CC(=O)OC=Cc1ccc(C#Cc2c(F)c(OC(=O)C=C)c(-c3ccc(C=COC(=O)C=C)cc3)c(C)c2OC(=O)C=C)cc1
InChIInChI=1S/C37H27FO8/c1-6-30(39)43-22-20-26-12-10-25(11-13-26)16-19-29-35(38)37(46-33(42)9-4)34(24(5)36(29)45-32(41)8-3)28-17-14-27(15-18-28)21-23-44-31(40)7-2/h6-15,17-18,20-23H,1-4H2,5H3
InChIKeyIOAVNBRXPWQPHF-UHFFFAOYSA-N
XLogP6.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 56.78
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 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate with MolForge

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Related Compounds

[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-[2,3-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
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-[2,5-difluoro-3,6-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605354
[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-[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
[2,5-dimethoxy-4-(2-methylprop-2-enoyloxy)-6-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-3-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605559
calcium;hydride;2-phenylethenyl prop-2-enoate
CID 174470011
2-phenylethenyl prop-2-enoate;silyloxysilane
CID 173165185
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
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
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate (CID 123268443) is 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate is C=CC(=O)OC=Cc1ccc(C#Cc2c(F)c(OC(=O)C=C)c(-c3ccc(C=COC(=O)C=C)cc3)c(C)c2OC(=O)C=C)cc1.
What is the InChIKey of 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate?
The InChIKey is IOAVNBRXPWQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FO8/c1-6-30(39)43-22-20-26-12-10-25(11-13-26)16-19-29-35(38)37(46-33(42)9-4)34(24(5)36(29)45-32(41)8-3)28-17-14-27(15-18-28)21-23-44-31(40)7-2/h6-15,17-18,20-23H,1-4H2,5H3.
What are the key properties of 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate?
2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate has a molecular weight of 618.61 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate is sourced from PubChem (CID 123268443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).