1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene

C29H36F4 — CID 134358783

IUPAC1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene
SMILESCC/C=C\Cc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H36F4/c1-3-5-7-9-10-20-12-14-21(15-13-20)23-18-19-25(29(33)27(23)31)24-17-16-22(11-8-6-4-2)26(30)28(24)32/h6,8,16-21H,3-5,7,9-15H2,1-2H3/b8-6-
InChIKeyMEGLPVKNNFBLAD-VURMDHGXSA-N
MW460.60 g/mol
LogP9.66
Rot. Bonds10

About 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene

1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene (PubChem CID 134358783) has the molecular formula C29H36F4 and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene
PubChem CID134358783
Molecular FormulaC29H36F4
Molecular Weight460.60 g/mol
Exact Mass460.28
IUPAC Name1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene
SMILESCC/C=C\Cc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H36F4/c1-3-5-7-9-10-20-12-14-21(15-13-20)23-18-19-25(29(33)27(23)31)24-17-16-22(11-8-6-4-2)26(30)28(24)32/h6,8,16-21H,3-5,7,9-15H2,1-2H3/b8-6-
InChIKeyMEGLPVKNNFBLAD-VURMDHGXSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-pent-2-enylbenzene
CID 77343546
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67731026
1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
CID 77345584
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene
CID 134358776
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene?
The IUPAC name of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene (CID 134358783) is 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene.
What is the SMILES notation for 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene?
The canonical SMILES for 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene is CC/C=C\Cc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene?
The InChIKey is MEGLPVKNNFBLAD-VURMDHGXSA-N. The full InChI is InChI=1S/C29H36F4/c1-3-5-7-9-10-20-12-14-21(15-13-20)23-18-19-25(29(33)27(23)31)24-17-16-22(11-8-6-4-2)26(30)28(24)32/h6,8,16-21H,3-5,7,9-15H2,1-2H3/b8-6-.
What are the key properties of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene?
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene has a molecular weight of 460.60 g/mol, XLogP of 9.66, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene is sourced from PubChem (CID 134358783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).