2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile

C33H33NO2 — CID 139470810

IUPAC2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile
SMILESCC1=CC(Cc2ccc(CC3C[C@@H](C)O[C@@H](C)C3)cc2)C(=O)c2cccc(-c3ccccc3C#N)c21
InChIInChI=1S/C33H33NO2/c1-21-15-28(19-25-13-11-24(12-14-25)18-26-16-22(2)36-23(3)17-26)33(35)31-10-6-9-30(32(21)31)29-8-5-4-7-27(29)20-34/h4-15,22-23,26,28H,16-19H2,1-3H3/t22-,23+,26?,28?
InChIKeyUSEBYOJAHMDSBF-FVDJUYSSSA-N
MW475.63 g/mol
LogP7.43
Rot. Bonds5

About 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile

2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile (PubChem CID 139470810) has the molecular formula C33H33NO2 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile
PubChem CID139470810
Molecular FormulaC33H33NO2
Molecular Weight475.63 g/mol
Exact Mass475.25
IUPAC Name2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile
SMILESCC1=CC(Cc2ccc(CC3C[C@@H](C)O[C@@H](C)C3)cc2)C(=O)c2cccc(-c3ccccc3C#N)c21
InChIInChI=1S/C33H33NO2/c1-21-15-28(19-25-13-11-24(12-14-25)18-26-16-22(2)36-23(3)17-26)33(35)31-10-6-9-30(32(21)31)29-8-5-4-7-27(29)20-34/h4-15,22-23,26,28H,16-19H2,1-3H3/t22-,23+,26?,28?
InChIKeyUSEBYOJAHMDSBF-FVDJUYSSSA-N
XLogP7.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
The IUPAC name of 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile (CID 139470810) is 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
The canonical SMILES for 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile is CC1=CC(Cc2ccc(CC3C[C@@H](C)O[C@@H](C)C3)cc2)C(=O)c2cccc(-c3ccccc3C#N)c21.
What is the InChIKey of 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
The InChIKey is USEBYOJAHMDSBF-FVDJUYSSSA-N. The full InChI is InChI=1S/C33H33NO2/c1-21-15-28(19-25-13-11-24(12-14-25)18-26-16-22(2)36-23(3)17-26)33(35)31-10-6-9-30(32(21)31)29-8-5-4-7-27(29)20-34/h4-15,22-23,26,28H,16-19H2,1-3H3/t22-,23+,26?,28?.
What are the key properties of 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile has a molecular weight of 475.63 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 139470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).