1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene

C33H45F3O3 — CID 89430216

IUPAC1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(COC2CCC(c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C33H45F3O3/c1-3-5-19-37-26-12-7-23(8-13-26)29-17-18-30(33(36)32(29)35)24-9-14-27(15-10-24)39-22-25-11-16-28(21-31(25)34)38-20-6-4-2/h11,16-18,21,23-24,26-27H,3-10,12-15,19-20,22H2,1-2H3
InChIKeyZBUMMBWNQGCTLZ-UHFFFAOYSA-N
MW546.71 g/mol
LogP9.37
Rot. Bonds13

About 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene

1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene (PubChem CID 89430216) has the molecular formula C33H45F3O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
PubChem CID89430216
Molecular FormulaC33H45F3O3
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Name1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(COC2CCC(c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C33H45F3O3/c1-3-5-19-37-26-12-7-23(8-13-26)29-17-18-30(33(36)32(29)35)24-9-14-27(15-10-24)39-22-25-11-16-28(21-31(25)34)38-20-6-4-2/h11,16-18,21,23-24,26-27H,3-10,12-15,19-20,22H2,1-2H3
InChIKeyZBUMMBWNQGCTLZ-UHFFFAOYSA-N
XLogP9.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene with MolForge

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Related Compounds

1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429642
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-2-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 89430021
1-[2-[4-(4-but-3-enoxy-2-fluorophenyl)cyclohexyl]ethyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89429790
1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-[4-[[4-(ethoxymethyl)-2-fluorophenyl]methoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxycyclohexyl)benzene
CID 70946173
1-[4-[2-(4-but-3-enoxy-2-fluorophenyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430258
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene (CID 89430216) is 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene is CCCCOc1ccc(COC2CCC(c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is ZBUMMBWNQGCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3O3/c1-3-5-19-37-26-12-7-23(8-13-26)29-17-18-30(33(36)32(29)35)24-9-14-27(15-10-24)39-22-25-11-16-28(21-31(25)34)38-20-6-4-2/h11,16-18,21,23-24,26-27H,3-10,12-15,19-20,22H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene?
1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 546.71 g/mol, XLogP of 9.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-4-[4-[(4-butoxy-2-fluorophenyl)methoxy]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).