3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile

C30H34N2O4 — CID 70837625

IUPAC3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile
SMILESCc1cc(OC[C@@H]2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(CCC#N)cn2)c1C
InChIInChI=1S/C30H34N2O4/c1-20-14-25(33-18-26-19-35-30(4,5)36-26)15-21(2)29(20)27-10-6-9-24(22(27)3)17-34-28-12-11-23(16-32-28)8-7-13-31/h6,9-12,14-16,26H,7-8,17-19H2,1-5H3/t26-/m1/s1
InChIKeyJKPJIXVOTKWYIN-AREMUKBSSA-N
MW486.61 g/mol
LogP6.24
Rot. Bonds9

About 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile

3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile (PubChem CID 70837625) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile
PubChem CID70837625
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile
SMILESCc1cc(OC[C@@H]2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(CCC#N)cn2)c1C
InChIInChI=1S/C30H34N2O4/c1-20-14-25(33-18-26-19-35-30(4,5)36-26)15-21(2)29(20)27-10-6-9-24(22(27)3)17-34-28-12-11-23(16-32-28)8-7-13-31/h6,9-12,14-16,26H,7-8,17-19H2,1-5H3/t26-/m1/s1
InChIKeyJKPJIXVOTKWYIN-AREMUKBSSA-N
XLogP6.24
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile?
The IUPAC name of 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile (CID 70837625) is 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile.
What is the SMILES notation for 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile?
The canonical SMILES for 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile is Cc1cc(OC[C@@H]2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(CCC#N)cn2)c1C.
What is the InChIKey of 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile?
The InChIKey is JKPJIXVOTKWYIN-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20-14-25(33-18-26-19-35-30(4,5)36-26)15-21(2)29(20)27-10-6-9-24(22(27)3)17-34-28-12-11-23(16-32-28)8-7-13-31/h6,9-12,14-16,26H,7-8,17-19H2,1-5H3/t26-/m1/s1.
What are the key properties of 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile?
3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile has a molecular weight of 486.61 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile is sourced from PubChem (CID 70837625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).