[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate

C40H36F2O8 — CID 118605415

IUPAC[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(C#Cc2c(CCF)c(CCF)c(-c3ccc(COC(=O)C=C)cc3)c(COC(=O)C(=C)C)c2OC(=O)C=C)cc1
InChIInChI=1S/C40H36F2O8/c1-6-35(43)47-23-28-11-9-27(10-12-28)15-18-33-31(19-21-41)32(20-22-42)38(30-16-13-29(14-17-30)24-48-36(44)7-2)34(25-49-40(46)26(4)5)39(33)50-37(45)8-3/h6-14,16-17H,1-4,19-25H2,5H3
InChIKeyLWXRPCCEINANOP-UHFFFAOYSA-N
MW682.72 g/mol
LogP6.95
Rot. Bonds16

About [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate

[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 118605415) has the molecular formula C40H36F2O8 and a molecular weight of 682.72 g/mol. Its IUPAC name is [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID118605415
Molecular FormulaC40H36F2O8
Molecular Weight682.72 g/mol
Exact Mass682.24
IUPAC Name[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCc1ccc(C#Cc2c(CCF)c(CCF)c(-c3ccc(COC(=O)C=C)cc3)c(COC(=O)C(=C)C)c2OC(=O)C=C)cc1
InChIInChI=1S/C40H36F2O8/c1-6-35(43)47-23-28-11-9-27(10-12-28)15-18-33-31(19-21-41)32(20-22-42)38(30-16-13-29(14-17-30)24-48-36(44)7-2)34(25-49-40(46)26(4)5)39(33)50-37(45)8-3/h6-14,16-17H,1-4,19-25H2,5H3
InChIKeyLWXRPCCEINANOP-UHFFFAOYSA-N
XLogP6.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 118605401
[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-[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
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[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-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[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
[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
[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
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate
CID 118605555
[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
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate (CID 118605415) is [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate is C=CC(=O)OCc1ccc(C#Cc2c(CCF)c(CCF)c(-c3ccc(COC(=O)C=C)cc3)c(COC(=O)C(=C)C)c2OC(=O)C=C)cc1.
What is the InChIKey of [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is LWXRPCCEINANOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2O8/c1-6-35(43)47-23-28-11-9-27(10-12-28)15-18-33-31(19-21-41)32(20-22-42)38(30-16-13-29(14-17-30)24-48-36(44)7-2)34(25-49-40(46)26(4)5)39(33)50-37(45)8-3/h6-14,16-17H,1-4,19-25H2,5H3.
What are the key properties of [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate?
[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 682.72 g/mol, XLogP of 6.95, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 118605415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).