2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate

C37H39NO2 — CID 175187920

IUPAC2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate
SMILESCc1ccc(C(COC(=O)C(CCCCC#N)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H39NO2/c1-27-8-16-31(17-9-27)35(32-18-10-28(2)11-19-32)26-40-36(39)37(24-6-5-7-25-38,33-20-12-29(3)13-21-33)34-22-14-30(4)15-23-34/h8-23,35H,5-7,24,26H2,1-4H3
InChIKeyBCZSDSXVLSIWHB-UHFFFAOYSA-N
MW529.72 g/mol
LogP8.67
Rot. Bonds11

About 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate

2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate (PubChem CID 175187920) has the molecular formula C37H39NO2 and a molecular weight of 529.72 g/mol. Its IUPAC name is 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate.

Molecular Properties

Compound Name2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate
PubChem CID175187920
Molecular FormulaC37H39NO2
Molecular Weight529.72 g/mol
Exact Mass529.30
IUPAC Name2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate
SMILESCc1ccc(C(COC(=O)C(CCCCC#N)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H39NO2/c1-27-8-16-31(17-9-27)35(32-18-10-28(2)11-19-32)26-40-36(39)37(24-6-5-7-25-38,33-20-12-29(3)13-21-33)34-22-14-30(4)15-23-34/h8-23,35H,5-7,24,26H2,1-4H3
InChIKeyBCZSDSXVLSIWHB-UHFFFAOYSA-N
XLogP8.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 58.67
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 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate
CID 162514884
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
CID 162514854
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate
CID 101238046
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate?
The IUPAC name of 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate (CID 175187920) is 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate.
What is the SMILES notation for 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate?
The canonical SMILES for 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate is Cc1ccc(C(COC(=O)C(CCCCC#N)(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate?
The InChIKey is BCZSDSXVLSIWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO2/c1-27-8-16-31(17-9-27)35(32-18-10-28(2)11-19-32)26-40-36(39)37(24-6-5-7-25-38,33-20-12-29(3)13-21-33)34-22-14-30(4)15-23-34/h8-23,35H,5-7,24,26H2,1-4H3.
What are the key properties of 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate?
2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate has a molecular weight of 529.72 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-methylphenyl)ethyl 6-cyano-2,2-bis(4-methylphenyl)hexanoate is sourced from PubChem (CID 175187920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).