3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile

C33H35NO2 — CID 139470646

IUPAC3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile
SMILESCC[C@@H](C)O[C@@H](C)CCc1ccc(CC2C=C(C)c3c(cccc3-c3cccc(C#N)c3)C2=O)cc1
InChIInChI=1S/C33H35NO2/c1-5-23(3)36-24(4)12-13-25-14-16-26(17-15-25)19-29-18-22(2)32-30(10-7-11-31(32)33(29)35)28-9-6-8-27(20-28)21-34/h6-11,14-18,20,23-24,29H,5,12-13,19H2,1-4H3/t23-,24+,29?/m1/s1
InChIKeyDAGDEEDNGLZOLD-LLZOBTIZSA-N
MW477.65 g/mol
LogP7.82
Rot. Bonds9

About 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile

3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile (PubChem CID 139470646) has the molecular formula C33H35NO2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile
PubChem CID139470646
Molecular FormulaC33H35NO2
Molecular Weight477.65 g/mol
Exact Mass477.27
IUPAC Name3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile
SMILESCC[C@@H](C)O[C@@H](C)CCc1ccc(CC2C=C(C)c3c(cccc3-c3cccc(C#N)c3)C2=O)cc1
InChIInChI=1S/C33H35NO2/c1-5-23(3)36-24(4)12-13-25-14-16-26(17-15-25)19-29-18-22(2)32-30(10-7-11-31(32)33(29)35)28-9-6-8-27(20-28)21-34/h6-11,14-18,20,23-24,29H,5,12-13,19H2,1-4H3/t23-,24+,29?/m1/s1
InChIKeyDAGDEEDNGLZOLD-LLZOBTIZSA-N
XLogP7.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
The IUPAC name of 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile (CID 139470646) is 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
The canonical SMILES for 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile is CC[C@@H](C)O[C@@H](C)CCc1ccc(CC2C=C(C)c3c(cccc3-c3cccc(C#N)c3)C2=O)cc1.
What is the InChIKey of 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
The InChIKey is DAGDEEDNGLZOLD-LLZOBTIZSA-N. The full InChI is InChI=1S/C33H35NO2/c1-5-23(3)36-24(4)12-13-25-14-16-26(17-15-25)19-29-18-22(2)32-30(10-7-11-31(32)33(29)35)28-9-6-8-27(20-28)21-34/h6-11,14-18,20,23-24,29H,5,12-13,19H2,1-4H3/t23-,24+,29?/m1/s1.
What are the key properties of 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile?
3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile has a molecular weight of 477.65 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(3S)-3-[(2R)-butan-2-yl]oxybutyl]phenyl]methyl]-8-methyl-5-oxo-6H-naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 139470646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).