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

C30H31NO3 — CID 142899243

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

methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate (PubChem CID 142899243) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate
• PubChem CID: 142899243
• Molecular Formula: C30H31NO3
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.23
• IUPAC Name: methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(CCc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1
• InChI: InChI=1S/C30H31NO3/c1-23(2)30(33)31(28-11-7-10-27(22-28)18-19-29(32)34-3)21-20-26-16-14-25(15-17-26)13-12-24-8-5-4-6-9-24/h4-19,22-23H,20-21H2,1-3H3/b13-12+,19-18+
• InChIKey: GPPSIDOUVGEXBO-JXNIZTFNSA-N
• XLogP: 6.27
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate (CID 142899243) is methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CCc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1.

What is the InChIKey of methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate?

The InChIKey is GPPSIDOUVGEXBO-JXNIZTFNSA-N. The full InChI is InChI=1S/C30H31NO3/c1-23(2)30(33)31(28-11-7-10-27(22-28)18-19-29(32)34-3)21-20-26-16-14-25(15-17-26)13-12-24-8-5-4-6-9-24/h4-19,22-23H,20-21H2,1-3H3/b13-12+,19-18+.

What are the key properties of methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate has a molecular weight of 453.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 142899243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).