methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate

C24H23NO2 — CID 162514884

IUPACmethyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate
SMILESCOC(=O)C(CCCCC#N)(c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO2/c1-27-23(26)24(16-8-3-9-17-25,21-12-4-2-5-13-21)22-15-14-19-10-6-7-11-20(19)18-22/h2,4-7,10-15,18H,3,8-9,16H2,1H3
InChIKeyIYEKRBKWJWCUNK-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.38
Rot. Bonds7

About methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate

methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate (PubChem CID 162514884) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate
PubChem CID162514884
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Namemethyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate
SMILESCOC(=O)C(CCCCC#N)(c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO2/c1-27-23(26)24(16-8-3-9-17-25,21-12-4-2-5-13-21)22-15-14-19-10-6-7-11-20(19)18-22/h2,4-7,10-15,18H,3,8-9,16H2,1H3
InChIKeyIYEKRBKWJWCUNK-UHFFFAOYSA-N
XLogP5.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
CID 162514890
methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
CID 162514854
2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate
CID 175187920
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
dimethyl 2-(benzhydrylideneamino)-2-naphthalen-2-ylbutanedioate
CID 164888089
3-cyano-3-naphthalen-2-ylpentanedioic acid
CID 18333565
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate
CID 54270893

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate?
The IUPAC name of methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate (CID 162514884) is methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate.
What is the SMILES notation for methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate?
The canonical SMILES for methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate is COC(=O)C(CCCCC#N)(c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate?
The InChIKey is IYEKRBKWJWCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-27-23(26)24(16-8-3-9-17-25,21-12-4-2-5-13-21)22-15-14-19-10-6-7-11-20(19)18-22/h2,4-7,10-15,18H,3,8-9,16H2,1H3.
What are the key properties of methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate?
methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate has a molecular weight of 357.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate is sourced from PubChem (CID 162514884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).