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

C40H50F4O — CID 67738139

IUPAC1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C40H50F4O/c1-3-5-6-7-8-26-45-36-25-24-35(39(43)40(36)44)32-20-18-31(19-21-32)34-23-22-33(37(41)38(34)42)30-16-14-29(15-17-30)28-12-10-27(9-4-2)11-13-28/h18-25,27-30H,3-17,26H2,1-2H3
InChIKeyOALOTFONBJTZKP-UHFFFAOYSA-N
MW622.83 g/mol
LogP12.81
Rot. Bonds13

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

1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 67738139) has the molecular formula C40H50F4O and a molecular weight of 622.83 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID67738139
Molecular FormulaC40H50F4O
Molecular Weight622.83 g/mol
Exact Mass622.38
IUPAC Name1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C40H50F4O/c1-3-5-6-7-8-26-45-36-25-24-35(39(43)40(36)44)32-20-18-31(19-21-32)34-23-22-33(37(41)38(34)42)30-16-14-29(15-17-30)28-12-10-27(9-4-2)11-13-28/h18-25,27-30H,3-17,26H2,1-2H3
InChIKeyOALOTFONBJTZKP-UHFFFAOYSA-N
XLogP12.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 512.81
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-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
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
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
CID 77345552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 67738139) is 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is OALOTFONBJTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4O/c1-3-5-6-7-8-26-45-36-25-24-35(39(43)40(36)44)32-20-18-31(19-21-32)34-23-22-33(37(41)38(34)42)30-16-14-29(15-17-30)28-12-10-27(9-4-2)11-13-28/h18-25,27-30H,3-17,26H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 622.83 g/mol, XLogP of 12.81, 13 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-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 67738139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).