methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

C31H35NO3 — CID 10961679

IUPACmethyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C31H35NO3/c1-22(2)30(34)32(28-9-7-8-23(20-28)12-19-29(33)35-6)21-24-10-13-25(14-11-24)26-15-17-27(18-16-26)31(3,4)5/h7-20,22H,21H2,1-6H3/b19-12+
InChIKeyNBDWLCKGFMRCPY-XDHOZWIPSA-N
MW469.63 g/mol
LogP7.03
Rot. Bonds7

About methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10961679) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10961679
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Namemethyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C31H35NO3/c1-22(2)30(34)32(28-9-7-8-23(20-28)12-19-29(33)35-6)21-24-10-13-25(14-11-24)26-15-17-27(18-16-26)31(3,4)5/h7-20,22H,21H2,1-6H3/b19-12+
InChIKeyNBDWLCKGFMRCPY-XDHOZWIPSA-N
XLogP7.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10961679) is methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is NBDWLCKGFMRCPY-XDHOZWIPSA-N. The full InChI is InChI=1S/C31H35NO3/c1-22(2)30(34)32(28-9-7-8-23(20-28)12-19-29(33)35-6)21-24-10-13-25(14-11-24)26-15-17-27(18-16-26)31(3,4)5/h7-20,22H,21H2,1-6H3/b19-12+.
What are the key properties of methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 469.63 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10961679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).