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

C33H23FO8 — CID 118605344

IUPAC[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2c(F)c(OC(=O)C=C)c(-c3ccc(OC(=O)C=C)cc3)c(C)c2OC(=O)C=C)cc1
InChIInChI=1S/C33H23FO8/c1-6-26(35)39-23-15-10-21(11-16-23)12-19-25-31(34)33(42-29(38)9-4)30(20(5)32(25)41-28(37)8-3)22-13-17-24(18-14-22)40-27(36)7-2/h6-11,13-18H,1-4H2,5H3
InChIKeyHPNVJZZBGUXJBG-UHFFFAOYSA-N
MW566.54 g/mol
LogP5.57
Rot. Bonds9

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

[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate (PubChem CID 118605344) has the molecular formula C33H23FO8 and a molecular weight of 566.54 g/mol. Its IUPAC name is [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
PubChem CID118605344
Molecular FormulaC33H23FO8
Molecular Weight566.54 g/mol
Exact Mass566.14
IUPAC Name[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2c(F)c(OC(=O)C=C)c(-c3ccc(OC(=O)C=C)cc3)c(C)c2OC(=O)C=C)cc1
InChIInChI=1S/C33H23FO8/c1-6-26(35)39-23-15-10-21(11-16-23)12-19-25-31(34)33(42-29(38)9-4)30(20(5)32(25)41-28(37)8-3)22-13-17-24(18-14-22)40-27(36)7-2/h6-11,13-18H,1-4H2,5H3
InChIKeyHPNVJZZBGUXJBG-UHFFFAOYSA-N
XLogP5.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.57
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

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
[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-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
[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
[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
[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-[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-[2-[5-fluoro-2-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605524
[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-(3-fluoropropyl)-3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118605725
[4-[4-[2-methyl-6-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]benzoyl]phenyl] 2-methylprop-2-enoate
CID 118605818
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
The IUPAC name of [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) is [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2c(F)c(OC(=O)C=C)c(-c3ccc(OC(=O)C=C)cc3)c(C)c2OC(=O)C=C)cc1.
What is the InChIKey of [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
The InChIKey is HPNVJZZBGUXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FO8/c1-6-26(35)39-23-15-10-21(11-16-23)12-19-25-31(34)33(42-29(38)9-4)30(20(5)32(25)41-28(37)8-3)22-13-17-24(18-14-22)40-27(36)7-2/h6-11,13-18H,1-4H2,5H3.
What are the key properties of [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate?
[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate has a molecular weight of 566.54 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate is sourced from PubChem (CID 118605344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).