1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C32H36F4O — CID 67730650

IUPAC1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C32H36F4O/c1-3-5-6-20-37-28-19-18-27(31(35)32(28)36)24-14-12-23(13-15-24)26-17-16-25(29(33)30(26)34)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeySDDBEVRGMZCLGJ-UHFFFAOYSA-N
MW512.63 g/mol
LogP10.22
Rot. Bonds10

About 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 67730650) has the molecular formula C32H36F4O and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
PubChem CID67730650
Molecular FormulaC32H36F4O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C32H36F4O/c1-3-5-6-20-37-28-19-18-27(31(35)32(28)36)24-14-12-23(13-15-24)26-17-16-25(29(33)30(26)34)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeySDDBEVRGMZCLGJ-UHFFFAOYSA-N
XLogP10.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 77343618
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 67730650) is 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is SDDBEVRGMZCLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4O/c1-3-5-6-20-37-28-19-18-27(31(35)32(28)36)24-14-12-23(13-15-24)26-17-16-25(29(33)30(26)34)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 512.63 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 67730650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).