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

C32H33NO3 — CID 10206024

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10206024) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 10206024
• Molecular Formula: C32H33NO3
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.25
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C32H33NO3/c1-36-31(34)22-21-27-11-8-14-30(23-27)33(32(35)29-12-6-3-7-13-29)24-28-19-17-26(18-20-28)16-15-25-9-4-2-5-10-25/h2,4-5,8-11,14-23,29H,3,6-7,12-13,24H2,1H3/b16-15+,22-21+
• InChIKey: PTDFLQVUMCFYRH-DYUKIBRESA-N
• XLogP: 7.16
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	7.16
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-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10206024) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

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

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C2CCCCC2)c1.

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

The InChIKey is PTDFLQVUMCFYRH-DYUKIBRESA-N. The full InChI is InChI=1S/C32H33NO3/c1-36-31(34)22-21-27-11-8-14-30(23-27)33(32(35)29-12-6-3-7-13-29)24-28-19-17-26(18-20-28)16-15-25-9-4-2-5-10-25/h2,4-5,8-11,14-23,29H,3,6-7,12-13,24H2,1H3/b16-15+,22-21+.

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 479.62 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10206024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).