1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene

C30H23F5O6 — CID 156587898

IUPAC1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
SMILESCOc1cc(C#CC(C#Cc2cc(OC)c(OC)c(OC)c2)=Cc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C30H23F5O6/c1-36-20-12-17(13-21(37-2)29(20)40-5)9-7-16(11-19-24(31)26(33)28(35)27(34)25(19)32)8-10-18-14-22(38-3)30(41-6)23(15-18)39-4/h11-15H,1-6H3
InChIKeyJEDXWZRHWOCEJL-UHFFFAOYSA-N
MW574.50 g/mol
LogP5.92
Rot. Bonds7

About 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene

1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene (PubChem CID 156587898) has the molecular formula C30H23F5O6 and a molecular weight of 574.50 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
PubChem CID156587898
Molecular FormulaC30H23F5O6
Molecular Weight574.50 g/mol
Exact Mass574.14
IUPAC Name1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
SMILESCOc1cc(C#CC(C#Cc2cc(OC)c(OC)c(OC)c2)=Cc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C30H23F5O6/c1-36-20-12-17(13-21(37-2)29(20)40-5)9-7-16(11-19-24(31)26(33)28(35)27(34)25(19)32)8-10-18-14-22(38-3)30(41-6)23(15-18)39-4/h11-15H,1-6H3
InChIKeyJEDXWZRHWOCEJL-UHFFFAOYSA-N
XLogP5.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene (CID 156587898) is 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene is COc1cc(C#CC(C#Cc2cc(OC)c(OC)c(OC)c2)=Cc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
The InChIKey is JEDXWZRHWOCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5O6/c1-36-20-12-17(13-21(37-2)29(20)40-5)9-7-16(11-19-24(31)26(33)28(35)27(34)25(19)32)8-10-18-14-22(38-3)30(41-6)23(15-18)39-4/h11-15H,1-6H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene?
1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene has a molecular weight of 574.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene is sourced from PubChem (CID 156587898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).