2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H32F2O3 — CID 154040236

IUPAC2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=C(C)C(F)(F)c1cccc(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H32F2O3/c1-15(2)24(25,26)18-10-8-9-17(16-11-13-23(6,7)14-12-16)19(18)20(21(27)28)29-22(3,4)5/h8-11,20H,1,12-14H2,2-7H3,(H,27,28)
InChIKeyLHTIWZYALZYCSE-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.89
Rot. Bonds6

About 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 154040236) has the molecular formula C24H32F2O3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID154040236
Molecular FormulaC24H32F2O3
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=C(C)C(F)(F)c1cccc(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H32F2O3/c1-15(2)24(25,26)18-10-8-9-17(16-11-13-23(6,7)14-12-16)19(18)20(21(27)28)29-22(3,4)5/h8-11,20H,1,12-14H2,2-7H3,(H,27,28)
InChIKeyLHTIWZYALZYCSE-UHFFFAOYSA-N
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 154040236) is 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C(C)C(F)(F)c1cccc(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LHTIWZYALZYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O3/c1-15(2)24(25,26)18-10-8-9-17(16-11-13-23(6,7)14-12-16)19(18)20(21(27)28)29-22(3,4)5/h8-11,20H,1,12-14H2,2-7H3,(H,27,28).
What are the key properties of 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 406.51 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoro-2-methylprop-2-enyl)-6-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 154040236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).