5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine

C32H22F9NO2 — CID 129036852

IUPAC5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine
SMILESCCCCOc1ccc(C#CC2=CC(F)C(C(F)(F)OC3=CC(F)C(C#Cc4cc(F)c(F)c(F)c4)C(F)=C3)C(F)=C2)nc1
InChIInChI=1S/C32H22F9NO2/c1-2-3-10-43-21-8-7-20(42-17-21)6-4-18-11-26(35)30(27(36)12-18)32(40,41)44-22-15-24(33)23(25(34)16-22)9-5-19-13-28(37)31(39)29(38)14-19/h7-8,11-17,23-24,26,30H,2-3,10H2,1H3
InChIKeyZOFLLSBLXXIDFN-UHFFFAOYSA-N
MW623.52 g/mol
LogP8.14
Rot. Bonds7

About 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine

5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine (PubChem CID 129036852) has the molecular formula C32H22F9NO2 and a molecular weight of 623.52 g/mol. Its IUPAC name is 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine.

Molecular Properties

Compound Name5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine
PubChem CID129036852
Molecular FormulaC32H22F9NO2
Molecular Weight623.52 g/mol
Exact Mass623.15
IUPAC Name5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine
SMILESCCCCOc1ccc(C#CC2=CC(F)C(C(F)(F)OC3=CC(F)C(C#Cc4cc(F)c(F)c(F)c4)C(F)=C3)C(F)=C2)nc1
InChIInChI=1S/C32H22F9NO2/c1-2-3-10-43-21-8-7-20(42-17-21)6-4-18-11-26(35)30(27(36)12-18)32(40,41)44-22-15-24(33)23(25(34)16-22)9-5-19-13-28(37)31(39)29(38)14-19/h7-8,11-17,23-24,26,30H,2-3,10H2,1H3
InChIKeyZOFLLSBLXXIDFN-UHFFFAOYSA-N
XLogP8.14
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine 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

5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 129036281
5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
CID 129036375
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037576
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-1,3-difluorobenzene
CID 137445818
5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 161141309
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
5-hexoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-pentoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 70383060

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine?
The IUPAC name of 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine (CID 129036852) is 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine.
What is the SMILES notation for 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine?
The canonical SMILES for 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine is CCCCOc1ccc(C#CC2=CC(F)C(C(F)(F)OC3=CC(F)C(C#Cc4cc(F)c(F)c(F)c4)C(F)=C3)C(F)=C2)nc1.
What is the InChIKey of 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine?
The InChIKey is ZOFLLSBLXXIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F9NO2/c1-2-3-10-43-21-8-7-20(42-17-21)6-4-18-11-26(35)30(27(36)12-18)32(40,41)44-22-15-24(33)23(25(34)16-22)9-5-19-13-28(37)31(39)29(38)14-19/h7-8,11-17,23-24,26,30H,2-3,10H2,1H3.
What are the key properties of 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine?
5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine has a molecular weight of 623.52 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]cyclohexa-1,5-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,5-dien-1-yl]ethynyl]pyridine is sourced from PubChem (CID 129036852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).