1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene

C35H31F5OS — CID 58637485

IUPAC1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene
SMILESCCOc1cc(C)c(CCCCc2ccc(-c3cc(F)c(C#Cc4c(F)cc(SCC)cc4F)c(F)c3)cc2)cc1F
InChIInChI=1S/C35H31F5OS/c1-4-41-35-16-22(3)25(17-34(35)40)9-7-6-8-23-10-12-24(13-11-23)26-18-30(36)28(31(37)19-26)14-15-29-32(38)20-27(42-5-2)21-33(29)39/h10-13,16-21H,4-9H2,1-3H3
InChIKeyUKHUNUCJIMADFW-UHFFFAOYSA-N
MW594.69 g/mol
LogP9.83
Rot. Bonds10

About 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene

1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene (PubChem CID 58637485) has the molecular formula C35H31F5OS and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene
PubChem CID58637485
Molecular FormulaC35H31F5OS
Molecular Weight594.69 g/mol
Exact Mass594.20
IUPAC Name1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene
SMILESCCOc1cc(C)c(CCCCc2ccc(-c3cc(F)c(C#Cc4c(F)cc(SCC)cc4F)c(F)c3)cc2)cc1F
InChIInChI=1S/C35H31F5OS/c1-4-41-35-16-22(3)25(17-34(35)40)9-7-6-8-23-10-12-24(13-11-23)26-18-30(36)28(31(37)19-26)14-15-29-32(38)20-27(42-5-2)21-33(29)39/h10-13,16-21H,4-9H2,1-3H3
InChIKeyUKHUNUCJIMADFW-UHFFFAOYSA-N
XLogP9.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene?
The IUPAC name of 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene (CID 58637485) is 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene.
What is the SMILES notation for 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene?
The canonical SMILES for 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene is CCOc1cc(C)c(CCCCc2ccc(-c3cc(F)c(C#Cc4c(F)cc(SCC)cc4F)c(F)c3)cc2)cc1F.
What is the InChIKey of 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene?
The InChIKey is UKHUNUCJIMADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F5OS/c1-4-41-35-16-22(3)25(17-34(35)40)9-7-6-8-23-10-12-24(13-11-23)26-18-30(36)28(31(37)19-26)14-15-29-32(38)20-27(42-5-2)21-33(29)39/h10-13,16-21H,4-9H2,1-3H3.
What are the key properties of 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene?
1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene has a molecular weight of 594.69 g/mol, XLogP of 9.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethynyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene is sourced from PubChem (CID 58637485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).