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

C40H48F4O — CID 77345552

IUPAC1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
SMILESCC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C40H48F4O/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/h4,9,18-25,27-30H,3,5-8,10-17,26H2,1-2H3
InChIKeyFKUQWIJQRSLFMC-UHFFFAOYSA-N
MW620.81 g/mol
LogP12.58
Rot. Bonds12

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

1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene (PubChem CID 77345552) has the molecular formula C40H48F4O and a molecular weight of 620.81 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
PubChem CID77345552
Molecular FormulaC40H48F4O
Molecular Weight620.81 g/mol
Exact Mass620.36
IUPAC Name1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene
SMILESCC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C40H48F4O/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/h4,9,18-25,27-30H,3,5-8,10-17,26H2,1-2H3
InChIKeyFKUQWIJQRSLFMC-UHFFFAOYSA-N
XLogP12.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
CID 77345634
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
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-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
1-butoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-pentoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-4-propoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-heptoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-nonoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 157363341

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene (CID 77345552) is 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene is CC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene?
The InChIKey is FKUQWIJQRSLFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F4O/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/h4,9,18-25,27-30H,3,5-8,10-17,26H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene?
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]benzene has a molecular weight of 620.81 g/mol, XLogP of 12.58, 12 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-prop-1-enylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 77345552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).