methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C32H34N2O3 — CID 145157215

About methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 145157215) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 145157215
• Molecular Formula: C32H34N2O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.26
• IUPAC Name: methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: CNc1ccc(-c2ccc(CN(C(=C=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1
• InChI: InChI=1S/C32H34N2O3/c1-33-29-18-16-27(17-19-29)26-14-11-25(12-15-26)22-34(31(23-35)28-8-4-3-5-9-28)30-10-6-7-24(21-30)13-20-32(36)37-2/h6-7,10-21,28,33H,3-5,8-9,22H2,1-2H3/b20-13+
• InChIKey: OYLWSRJIKKHCDH-DEDYPNTBSA-N
• XLogP: 6.88
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 145157215) is methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is CNc1ccc(-c2ccc(CN(C(=C=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)cc1.

What is the InChIKey of methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is OYLWSRJIKKHCDH-DEDYPNTBSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-33-29-18-16-27(17-19-29)26-14-11-25(12-15-26)22-34(31(23-35)28-8-4-3-5-9-28)30-10-6-7-24(21-30)13-20-32(36)37-2/h6-7,10-21,28,33H,3-5,8-9,22H2,1-2H3/b20-13+.

What are the key properties of methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 494.64 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[(1-cyclohexyl-2-oxoethenyl)-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 145157215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).