4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile

C27H26N2O3 — CID 175856745

IUPAC4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile
SMILESCc1cc([C@H](Oc2ccc3c(c2C)OC(C)(C)CC3=O)c2ccc(C#N)cc2)cc(C)n1
InChIInChI=1S/C27H26N2O3/c1-16-12-21(13-17(2)29-16)26(20-8-6-19(15-28)7-9-20)31-24-11-10-22-23(30)14-27(4,5)32-25(22)18(24)3/h6-13,26H,14H2,1-5H3/t26-/m1/s1
InChIKeyWSOLVGKRRAWRIP-AREMUKBSSA-N
MW426.52 g/mol
LogP5.79
Rot. Bonds4

About 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile

4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile (PubChem CID 175856745) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile
PubChem CID175856745
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile
SMILESCc1cc([C@H](Oc2ccc3c(c2C)OC(C)(C)CC3=O)c2ccc(C#N)cc2)cc(C)n1
InChIInChI=1S/C27H26N2O3/c1-16-12-21(13-17(2)29-16)26(20-8-6-19(15-28)7-9-20)31-24-11-10-22-23(30)14-27(4,5)32-25(22)18(24)3/h6-13,26H,14H2,1-5H3/t26-/m1/s1
InChIKeyWSOLVGKRRAWRIP-AREMUKBSSA-N
XLogP5.79
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile?
The IUPAC name of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile (CID 175856745) is 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile.
What is the SMILES notation for 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile?
The canonical SMILES for 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile is Cc1cc([C@H](Oc2ccc3c(c2C)OC(C)(C)CC3=O)c2ccc(C#N)cc2)cc(C)n1.
What is the InChIKey of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile?
The InChIKey is WSOLVGKRRAWRIP-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-16-12-21(13-17(2)29-16)26(20-8-6-19(15-28)7-9-20)31-24-11-10-22-23(30)14-27(4,5)32-25(22)18(24)3/h6-13,26H,14H2,1-5H3/t26-/m1/s1.
What are the key properties of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile?
4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile has a molecular weight of 426.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(2,2,8-trimethyl-4-oxo-3H-chromen-7-yl)oxy]methyl]benzonitrile is sourced from PubChem (CID 175856745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).