1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene

C32H37F3O3 — CID 89430279

IUPAC1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(C2CCC(OCc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C32H37F3O3/c1-3-5-19-37-30-17-11-24(20-29(30)33)22-6-12-27(13-7-22)38-21-25-10-16-28(32(35)31(25)34)23-8-14-26(15-9-23)36-18-4-2/h8-11,14-17,20,22,27H,3-7,12-13,18-19,21H2,1-2H3
InChIKeyGFUIAUDROBQSDB-UHFFFAOYSA-N
MW526.64 g/mol
LogP8.98
Rot. Bonds12

About 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene

1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene (PubChem CID 89430279) has the molecular formula C32H37F3O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
PubChem CID89430279
Molecular FormulaC32H37F3O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(C2CCC(OCc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C32H37F3O3/c1-3-5-19-37-30-17-11-24(20-29(30)33)22-6-12-27(13-7-22)38-21-25-10-16-28(32(35)31(25)34)23-8-14-26(15-9-23)36-18-4-2/h8-11,14-17,20,22,27H,3-7,12-13,18-19,21H2,1-2H3
InChIKeyGFUIAUDROBQSDB-UHFFFAOYSA-N
XLogP8.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429667
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429869
2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
CID 58140629
1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 70946072
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
CID 89430006
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-[4-[(4-but-3-enoxy-3-fluorophenyl)methoxy]cyclohexyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430764
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430437

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The IUPAC name of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene (CID 89430279) is 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene is CCCCOc1ccc(C2CCC(OCc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The InChIKey is GFUIAUDROBQSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O3/c1-3-5-19-37-30-17-11-24(20-29(30)33)22-6-12-27(13-7-22)38-21-25-10-16-28(32(35)31(25)34)23-8-14-26(15-9-23)36-18-4-2/h8-11,14-17,20,22,27H,3-7,12-13,18-19,21H2,1-2H3.
What are the key properties of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene has a molecular weight of 526.64 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 89430279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).