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

C30H38F2O — CID 123809701

IUPAC2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
SMILESCC=COc1ccc(C2CCC(c3ccc(C4CCC(CCC)CC4)cc3)CC2)c(F)c1F
InChIInChI=1S/C30H38F2O/c1-3-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(33-20-4-2)30(32)29(27)31/h4,10-13,18-22,25-26H,3,5-9,14-17H2,1-2H3
InChIKeyXNBMNZKNGUNPDX-UHFFFAOYSA-N
MW452.63 g/mol
LogP9.39
Rot. Bonds7

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

2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene (PubChem CID 123809701) has the molecular formula C30H38F2O and a molecular weight of 452.63 g/mol. Its IUPAC name is 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
PubChem CID123809701
Molecular FormulaC30H38F2O
Molecular Weight452.63 g/mol
Exact Mass452.29
IUPAC Name2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
SMILESCC=COc1ccc(C2CCC(c3ccc(C4CCC(CCC)CC4)cc3)CC2)c(F)c1F
InChIInChI=1S/C30H38F2O/c1-3-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(33-20-4-2)30(32)29(27)31/h4,10-13,18-22,25-26H,3,5-9,14-17H2,1-2H3
InChIKeyXNBMNZKNGUNPDX-UHFFFAOYSA-N
XLogP9.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene
CID 90161651
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636
1-but-1-enoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 123313096
2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 90161573
1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123220405
2,3-difluoro-1-pent-1-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123247924
2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene
CID 123196685
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629
1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene
CID 67730976
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161498
1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
CID 123766856

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene?
The IUPAC name of 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene (CID 123809701) is 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene?
The canonical SMILES for 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene is CC=COc1ccc(C2CCC(c3ccc(C4CCC(CCC)CC4)cc3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene?
The InChIKey is XNBMNZKNGUNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O/c1-3-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(33-20-4-2)30(32)29(27)31/h4,10-13,18-22,25-26H,3,5-9,14-17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene?
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene has a molecular weight of 452.63 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene is sourced from PubChem (CID 123809701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).