methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate

C26H33NO2 — CID 44819689

IUPACmethyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
SMILESCOC(=O)C(C#N)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33NO2/c1-24(2,3)21-12-8-19(9-13-21)16-26(18-27,23(28)29-7)17-20-10-14-22(15-11-20)25(4,5)6/h8-15H,16-17H2,1-7H3
InChIKeyZLUPMHNOKIDYSC-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.75
Rot. Bonds5

About methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate

methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate (PubChem CID 44819689) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
PubChem CID44819689
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Namemethyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
SMILESCOC(=O)C(C#N)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33NO2/c1-24(2,3)21-12-8-19(9-13-21)16-26(18-27,23(28)29-7)17-20-10-14-22(15-11-20)25(4,5)6/h8-15H,16-17H2,1-7H3
InChIKeyZLUPMHNOKIDYSC-UHFFFAOYSA-N
XLogP5.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 44820056
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
CID 82255100
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315
4-(4-tert-butylphenyl)-3-oxobutanenitrile
CID 82078625

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate (CID 44819689) is methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate is COC(=O)C(C#N)(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate?
The InChIKey is ZLUPMHNOKIDYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-24(2,3)21-12-8-19(9-13-21)16-26(18-27,23(28)29-7)17-20-10-14-22(15-11-20)25(4,5)6/h8-15H,16-17H2,1-7H3.
What are the key properties of methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate?
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate has a molecular weight of 391.56 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate is sourced from PubChem (CID 44819689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).