2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene

C28H36F2O — CID 24888075

IUPAC2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene
SMILESCCCC1CC=C(c2ccc(-c3ccc(CCCOC(C)(C)C)cc3)c(F)c2F)CC1
InChIInChI=1S/C28H36F2O/c1-5-7-20-9-13-22(14-10-20)24-17-18-25(27(30)26(24)29)23-15-11-21(12-16-23)8-6-19-31-28(2,3)4/h11-13,15-18,20H,5-10,14,19H2,1-4H3
InChIKeyPYDJHODXECQOSI-UHFFFAOYSA-N
MW426.59 g/mol
LogP8.36
Rot. Bonds8

About 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene

2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene (PubChem CID 24888075) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene
PubChem CID24888075
Molecular FormulaC28H36F2O
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Name2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene
SMILESCCCC1CC=C(c2ccc(-c3ccc(CCCOC(C)(C)C)cc3)c(F)c2F)CC1
InChIInChI=1S/C28H36F2O/c1-5-7-20-9-13-22(14-10-20)24-17-18-25(27(30)26(24)29)23-15-11-21(12-16-23)8-6-19-31-28(2,3)4/h11-13,15-18,20H,5-10,14,19H2,1-4H3
InChIKeyPYDJHODXECQOSI-UHFFFAOYSA-N
XLogP8.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 58.36
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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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene (CID 24888075) is 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene is CCCC1CC=C(c2ccc(-c3ccc(CCCOC(C)(C)C)cc3)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene?
The InChIKey is PYDJHODXECQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O/c1-5-7-20-9-13-22(14-10-20)24-17-18-25(27(30)26(24)29)23-15-11-21(12-16-23)8-6-19-31-28(2,3)4/h11-13,15-18,20H,5-10,14,19H2,1-4H3.
What are the key properties of 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene?
2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene has a molecular weight of 426.59 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-4-(4-propylcyclohexen-1-yl)benzene is sourced from PubChem (CID 24888075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).