2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C28H40F2O — CID 123774503

IUPAC2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC#CC(CCCC)Oc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C28H40F2O/c1-4-7-9-24(6-3)31-26-19-18-25(27(29)28(26)30)23-16-14-22(15-17-23)21-12-10-20(8-5-2)11-13-21/h3,18-24H,4-5,7-17H2,1-2H3
InChIKeyVWICDJONOBTVCA-UHFFFAOYSA-N
MW430.62 g/mol
LogP8.42
Rot. Bonds9

About 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 123774503) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID123774503
Molecular FormulaC28H40F2O
Molecular Weight430.62 g/mol
Exact Mass430.30
IUPAC Name2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC#CC(CCCC)Oc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C28H40F2O/c1-4-7-9-24(6-3)31-26-19-18-25(27(29)28(26)30)23-16-14-22(15-17-23)21-12-10-20(8-5-2)11-13-21/h3,18-24H,4-5,7-17H2,1-2H3
InChIKeyVWICDJONOBTVCA-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134474882
1-[4-(4-butan-2-ylcyclohexyl)cyclohexyl]-2,3-difluoro-4-oct-1-yn-3-yloxybenzene
CID 90741661
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-pent-1-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123247924
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 123774503) is 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is C#CC(CCCC)Oc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is VWICDJONOBTVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O/c1-4-7-9-24(6-3)31-26-19-18-25(27(29)28(26)30)23-16-14-22(15-17-23)21-12-10-20(8-5-2)11-13-21/h3,18-24H,4-5,7-17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 430.62 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 123774503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).