[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

C39H23FO6 — CID 118605524

IUPAC[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
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C#Cc4ccc(OC(=O)C=C)cc4)cc3OC(=O)C=C)cc2)cc1
InChIInChI=1S/C39H23FO6/c1-4-37(41)44-33-21-15-29(16-22-33)12-9-27-7-10-28(11-8-27)14-20-32-25-35(40)31(26-36(32)46-39(43)6-3)19-13-30-17-23-34(24-18-30)45-38(42)5-2/h4-8,10-11,15-18,21-26H,1-3H2
InChIKeyNOLBYGNLXLIKAZ-UHFFFAOYSA-N
MW606.61 g/mol
LogP6.30
Rot. Bonds6

About [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

[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 (PubChem CID 118605524) has the molecular formula C39H23FO6 and a molecular weight of 606.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118605524
Molecular FormulaC39H23FO6
Molecular Weight606.61 g/mol
Exact Mass606.15
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C#Cc4ccc(OC(=O)C=C)cc4)cc3OC(=O)C=C)cc2)cc1
InChIInChI=1S/C39H23FO6/c1-4-37(41)44-33-21-15-29(16-22-33)12-9-27-7-10-28(11-8-27)14-20-32-25-35(40)31(26-36(32)46-39(43)6-3)19-13-30-17-23-34(24-18-30)45-38(42)5-2/h4-8,10-11,15-18,21-26H,1-3H2
InChIKeyNOLBYGNLXLIKAZ-UHFFFAOYSA-N
XLogP6.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605749
[4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605685
[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605730
[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-(2-methylprop-2-enoyloxy)-4-[2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]-5-(2-oxopropanoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]-5-oxaldehydoyloxy-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[4-[2-[5-oxaldehydoyloxy-2-prop-2-enoyloxy-4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate;[4-(2-oxopropanoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 161414615
[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-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
[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-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[4-[4-[2-[2-(2-fluoroprop-2-enoyloxy)-4-[3-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605921

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Oc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C#Cc4ccc(OC(=O)C=C)cc4)cc3OC(=O)C=C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is NOLBYGNLXLIKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23FO6/c1-4-37(41)44-33-21-15-29(16-22-33)12-9-27-7-10-28(11-8-27)14-20-32-25-35(40)31(26-36(32)46-39(43)6-3)19-13-30-17-23-34(24-18-30)45-38(42)5-2/h4-8,10-11,15-18,21-26H,1-3H2.
What are the key properties of [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?
[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 has a molecular weight of 606.61 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118605524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).