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

C32H37F3O3 — CID 89429869

IUPAC1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C32H37F3O3/c1-3-5-19-37-29-16-12-25(20-28(29)33)23-8-6-22(7-9-23)21-38-30-17-15-27(31(34)32(30)35)24-10-13-26(14-11-24)36-18-4-2/h10-17,20,22-23H,3-9,18-19,21H2,1-2H3
InChIKeyRSMABSATSDQVEF-UHFFFAOYSA-N
MW526.64 g/mol
LogP9.09
Rot. Bonds12

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

1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene (PubChem CID 89429869) 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]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
PubChem CID89429869
Molecular FormulaC32H37F3O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C32H37F3O3/c1-3-5-19-37-29-16-12-25(20-28(29)33)23-8-6-22(7-9-23)21-38-30-17-15-27(31(34)32(30)35)24-10-13-26(14-11-24)36-18-4-2/h10-17,20,22-23H,3-9,18-19,21H2,1-2H3
InChIKeyRSMABSATSDQVEF-UHFFFAOYSA-N
XLogP9.09
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 ≤ 59.09
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-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470533
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene;1-ethoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-methoxy-4-(4-propylcyclohexyl)benzene
CID 162050662
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The IUPAC name of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene (CID 89429869) is 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene is CCCCOc1ccc(C2CCC(COc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The InChIKey is RSMABSATSDQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O3/c1-3-5-19-37-29-16-12-25(20-28(29)33)23-8-6-22(7-9-23)21-38-30-17-15-27(31(34)32(30)35)24-10-13-26(14-11-24)36-18-4-2/h10-17,20,22-23H,3-9,18-19,21H2,1-2H3.
What are the key properties of 1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene has a molecular weight of 526.64 g/mol, XLogP of 9.09, 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]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 89429869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).