methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C32H31F2NO3 — CID 10951379

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10951379) has the molecular formula C32H31F2NO3 and a molecular weight of 515.60 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 10951379
• Molecular Formula: C32H31F2NO3
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.23
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C32H31F2NO3/c1-38-31(36)20-18-24-7-5-10-27(21-24)35(32(37)26-8-3-2-4-9-26)22-25-15-13-23(14-16-25)17-19-28-29(33)11-6-12-30(28)34/h5-7,10-21,26H,2-4,8-9,22H2,1H3/b19-17+,20-18+
• InChIKey: AXDFJAOZQWJYSJ-XPWSMXQVSA-N
• XLogP: 7.43
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	7.43
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-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10951379) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is AXDFJAOZQWJYSJ-XPWSMXQVSA-N. The full InChI is InChI=1S/C32H31F2NO3/c1-38-31(36)20-18-24-7-5-10-27(21-24)35(32(37)26-8-3-2-4-9-26)22-25-15-13-23(14-16-25)17-19-28-29(33)11-6-12-30(28)34/h5-7,10-21,26H,2-4,8-9,22H2,1H3/b19-17+,20-18+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 515.60 g/mol, XLogP of 7.43, 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-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10951379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).