[(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

C48H41FO9 — CID 118605413

IUPAC[(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
SMILESC=C(C)C(=O)O/C=C/c1ccc(C#Cc2cc(/C=C/OC(=O)C(=C)C)c(C#Cc3ccc(/C=C/OC(=O)C(=C)C)cc3)c(OCCF)c2/C=C/OC(=O)C(=C)C)cc1
InChIInChI=1S/C48H41FO9/c1-32(2)45(50)55-26-21-38-13-9-36(10-14-38)17-19-40-31-41(23-28-57-47(52)34(5)6)42(44(54-30-25-49)43(40)24-29-58-48(53)35(7)8)20-18-37-11-15-39(16-12-37)22-27-56-46(51)33(3)4/h9-16,21-24,26-29,31H,1,3,5,7,25,30H2,2,4,6,8H3/b26-21+,27-22+,28-23+,29-24+
InChIKeyLSZBWXFFKQTTPM-AKYRUSBZSA-N
MW780.84 g/mol
LogP9.19
Rot. Bonds15

About [(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

[(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 (PubChem CID 118605413) has the molecular formula C48H41FO9 and a molecular weight of 780.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118605413
Molecular FormulaC48H41FO9
Molecular Weight780.84 g/mol
Exact Mass780.27
IUPAC Name[(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
SMILESC=C(C)C(=O)O/C=C/c1ccc(C#Cc2cc(/C=C/OC(=O)C(=C)C)c(C#Cc3ccc(/C=C/OC(=O)C(=C)C)cc3)c(OCCF)c2/C=C/OC(=O)C(=C)C)cc1
InChIInChI=1S/C48H41FO9/c1-32(2)45(50)55-26-21-38-13-9-36(10-14-38)17-19-40-31-41(23-28-57-47(52)34(5)6)42(44(54-30-25-49)43(40)24-29-58-48(53)35(7)8)20-18-37-11-15-39(16-12-37)22-27-56-46(51)33(3)4/h9-16,21-24,26-29,31H,1,3,5,7,25,30H2,2,4,6,8H3/b26-21+,27-22+,28-23+,29-24+
InChIKeyLSZBWXFFKQTTPM-AKYRUSBZSA-N
XLogP9.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'triple_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
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
[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605846
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
[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
[(E)-2-[3-(2-fluoroprop-2-enoyloxy)-5-[2-[4-[(E)-3-[4-[2-(2-fluoroprop-2-enoyloxy)ethynyl]phenoxy]prop-1-enyl]-3-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-[2-[2-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605874
[(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
2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123871148
hexane-1,1-diol;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 22743729
2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123613560
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-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)C(=O)O/C=C/c1ccc(C#Cc2cc(/C=C/OC(=O)C(=C)C)c(C#Cc3ccc(/C=C/OC(=O)C(=C)C)cc3)c(OCCF)c2/C=C/OC(=O)C(=C)C)cc1.
What is the InChIKey of [(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?
The InChIKey is LSZBWXFFKQTTPM-AKYRUSBZSA-N. The full InChI is InChI=1S/C48H41FO9/c1-32(2)45(50)55-26-21-38-13-9-36(10-14-38)17-19-40-31-41(23-28-57-47(52)34(5)6)42(44(54-30-25-49)43(40)24-29-58-48(53)35(7)8)20-18-37-11-15-39(16-12-37)22-27-56-46(51)33(3)4/h9-16,21-24,26-29,31H,1,3,5,7,25,30H2,2,4,6,8H3/b26-21+,27-22+,28-23+,29-24+.
What are the key properties of [(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?
[(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 has a molecular weight of 780.84 g/mol, XLogP of 9.19, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118605413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).