1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene

C33H43F3O2 — CID 89430015

IUPAC1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene
SMILESCCCCOc1ccc(C2CCC(CCc3ccc(C4=CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C33H43F3O2/c1-3-5-21-38-28-17-19-29(31(34)22-28)24-9-6-23(7-10-24)8-11-26-14-18-30(33(36)32(26)35)25-12-15-27(16-13-25)37-20-4-2/h12,14,17-19,22-24,27H,3-11,13,15-16,20-21H2,1-2H3
InChIKeySKRXJULOEDYOBJ-UHFFFAOYSA-N
MW528.70 g/mol
LogP9.55
Rot. Bonds12

About 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene

1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene (PubChem CID 89430015) has the molecular formula C33H43F3O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene
PubChem CID89430015
Molecular FormulaC33H43F3O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene
SMILESCCCCOc1ccc(C2CCC(CCc3ccc(C4=CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C33H43F3O2/c1-3-5-21-38-28-17-19-29(31(34)22-28)24-9-6-23(7-10-24)8-11-26-14-18-30(33(36)32(26)35)25-12-15-27(16-13-25)37-20-4-2/h12,14,17-19,22-24,27H,3-11,13,15-16,20-21H2,1-2H3
InChIKeySKRXJULOEDYOBJ-UHFFFAOYSA-N
XLogP9.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429790
[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]methanol
CID 58141205
1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453582
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
2-[4-[4-[2-[4-(4-ethylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88963853
2-[4-[4-[2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]ethyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124759
1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88856397
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89430216
1-(4-butoxycyclohexen-1-yl)-4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-2,3-difluorobenzene
CID 89430290

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene?
The IUPAC name of 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene (CID 89430015) is 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene.
What is the SMILES notation for 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene?
The canonical SMILES for 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene is CCCCOc1ccc(C2CCC(CCc3ccc(C4=CCC(OCCC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene?
The InChIKey is SKRXJULOEDYOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3O2/c1-3-5-21-38-28-17-19-29(31(34)22-28)24-9-6-23(7-10-24)8-11-26-14-18-30(33(36)32(26)35)25-12-15-27(16-13-25)37-20-4-2/h12,14,17-19,22-24,27H,3-11,13,15-16,20-21H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene?
1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene has a molecular weight of 528.70 g/mol, XLogP of 9.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propoxycyclohexen-1-yl)benzene is sourced from PubChem (CID 89430015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).