1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene

C33H36F4O2 — CID 89430182

IUPAC1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H36F4O2/c1-3-5-21-39-29-19-14-25(30(34)33(29)37)11-8-22-6-9-23(10-7-22)27-17-18-28(32(36)31(27)35)24-12-15-26(16-13-24)38-20-4-2/h6-11,14,17-19,24,26H,3-5,12-13,15-16,20-21H2,1-2H3/b11-8+
InChIKeyNFHVYPCUCULHJF-DHZHZOJOSA-N
MW540.64 g/mol
LogP9.71
Rot. Bonds11

About 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene

1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene (PubChem CID 89430182) has the molecular formula C33H36F4O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
PubChem CID89430182
Molecular FormulaC33H36F4O2
Molecular Weight540.64 g/mol
Exact Mass540.27
IUPAC Name1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H36F4O2/c1-3-5-21-39-29-19-14-25(30(34)33(29)37)11-8-22-6-9-23(10-7-22)27-17-18-28(32(36)31(27)35)24-12-15-26(16-13-24)38-20-4-2/h6-11,14,17-19,24,26H,3-5,12-13,15-16,20-21H2,1-2H3/b11-8+
InChIKeyNFHVYPCUCULHJF-DHZHZOJOSA-N
XLogP9.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene 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

1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89430021
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128
[4-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethenyl]phenyl]-2,3-difluorophenyl]cyclohexyl]methanol
CID 77470844
1-(4-ethoxycyclohexyl)-4-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89429966
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430585
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430495
1-[(E)-2-[4-(4-but-3-enoxy-2-fluorophenyl)phenyl]ethenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429758
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
CID 58141764
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430318
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene (CID 89430182) is 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene is CCCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCCC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene?
The InChIKey is NFHVYPCUCULHJF-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H36F4O2/c1-3-5-21-39-29-19-14-25(30(34)33(29)37)11-8-22-6-9-23(10-7-22)27-17-18-28(32(36)31(27)35)24-12-15-26(16-13-24)38-20-4-2/h6-11,14,17-19,24,26H,3-5,12-13,15-16,20-21H2,1-2H3/b11-8+.
What are the key properties of 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene?
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene has a molecular weight of 540.64 g/mol, XLogP of 9.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]ethenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).