[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate

C32H41F3O4 — CID 89430293

IUPAC[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
SMILESCCCCOc1ccc(C2CCC(OC(=O)c3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C32H41F3O4/c1-3-5-19-38-29-17-10-23(20-28(29)33)21-6-13-25(14-7-21)39-32(36)27-16-15-26(30(34)31(27)35)22-8-11-24(12-9-22)37-18-4-2/h10,15-17,20-22,24-25H,3-9,11-14,18-19H2,1-2H3
InChIKeyDLQVZOVDPAOTPB-UHFFFAOYSA-N
MW546.67 g/mol
LogP8.62
Rot. Bonds11

About [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate

[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate (PubChem CID 89430293) has the molecular formula C32H41F3O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
PubChem CID89430293
Molecular FormulaC32H41F3O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
SMILESCCCCOc1ccc(C2CCC(OC(=O)c3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C32H41F3O4/c1-3-5-19-38-29-17-10-23(20-28(29)33)21-6-13-25(14-7-21)39-32(36)27-16-15-26(30(34)31(27)35)22-8-11-24(12-9-22)37-18-4-2/h10,15-17,20-22,24-25H,3-9,11-14,18-19H2,1-2H3
InChIKeyDLQVZOVDPAOTPB-UHFFFAOYSA-N
XLogP8.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
[4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-3-fluorobenzoate
CID 143909618
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl] 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 89430165
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
CID 58140629

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate?
The IUPAC name of [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate (CID 89430293) is [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate.
What is the SMILES notation for [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate?
The canonical SMILES for [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate is CCCCOc1ccc(C2CCC(OC(=O)c3ccc(C4CCC(OCCC)CC4)c(F)c3F)CC2)cc1F.
What is the InChIKey of [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate?
The InChIKey is DLQVZOVDPAOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O4/c1-3-5-19-38-29-17-10-23(20-28(29)33)21-6-13-25(14-7-21)39-32(36)27-16-15-26(30(34)31(27)35)22-8-11-24(12-9-22)37-18-4-2/h10,15-17,20-22,24-25H,3-9,11-14,18-19H2,1-2H3.
What are the key properties of [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate?
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate has a molecular weight of 546.67 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate is sourced from PubChem (CID 89430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).