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

C29H32N2O3 — CID 10479213

IUPACmethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-21(2)29(33)31(27-8-6-7-22(19-27)11-18-28(32)34-5)20-23-9-12-24(13-10-23)25-14-16-26(17-15-25)30(3)4/h6-19,21H,20H2,1-5H3/b18-11+
InChIKeyJREIOPNVYWXSDB-WOJGMQOQSA-N
MW456.59 g/mol
LogP5.80
Rot. Bonds8

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

methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10479213) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10479213
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Namemethyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-21(2)29(33)31(27-8-6-7-22(19-27)11-18-28(32)34-5)20-23-9-12-24(13-10-23)25-14-16-26(17-15-25)30(3)4/h6-19,21H,20H2,1-5H3/b18-11+
InChIKeyJREIOPNVYWXSDB-WOJGMQOQSA-N
XLogP5.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10479213) is methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is JREIOPNVYWXSDB-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21(2)29(33)31(27-8-6-7-22(19-27)11-18-28(32)34-5)20-23-9-12-24(13-10-23)25-14-16-26(17-15-25)30(3)4/h6-19,21H,20H2,1-5H3/b18-11+.
What are the key properties of methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 456.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10479213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).