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

C32H32FNO3 — CID 10097386

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10097386) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 10097386
• Molecular Formula: C32H32FNO3
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.24
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C32H32FNO3/c1-37-31(35)21-19-25-8-7-12-29(22-25)34(32(36)28-10-3-2-4-11-28)23-26-16-14-24(15-17-26)18-20-27-9-5-6-13-30(27)33/h5-9,12-22,28H,2-4,10-11,23H2,1H3/b20-18+,21-19+
• InChIKey: RNCDRMKEWZRYFM-FRCMOREXSA-N
• XLogP: 7.30
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	7.30
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-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10097386) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

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

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C2CCCCC2)c1.

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

The InChIKey is RNCDRMKEWZRYFM-FRCMOREXSA-N. The full InChI is InChI=1S/C32H32FNO3/c1-37-31(35)21-19-25-8-7-12-29(22-25)34(32(36)28-10-3-2-4-11-28)23-26-16-14-24(15-17-26)18-20-27-9-5-6-13-30(27)33/h5-9,12-22,28H,2-4,10-11,23H2,1H3/b20-18+,21-19+.

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 497.61 g/mol, XLogP of 7.30, 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-(2-fluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10097386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).