methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C29H33NO4 — CID 59205472

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 59205472) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 59205472
• Molecular Formula: C29H33NO4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.24
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(C)=O)cc2C)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C29H33NO4/c1-21-18-24(13-12-22(2)31)14-16-26(21)20-30(29(33)25-9-5-4-6-10-25)27-11-7-8-23(19-27)15-17-28(32)34-3/h7-8,11-19,25H,4-6,9-10,20H2,1-3H3/b13-12+,17-15+
• InChIKey: VSOUJMQHLBUFNW-NETDEZLDSA-N
• XLogP: 5.90
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 59205472) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(C)=O)cc2C)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is VSOUJMQHLBUFNW-NETDEZLDSA-N. The full InChI is InChI=1S/C29H33NO4/c1-21-18-24(13-12-22(2)31)14-16-26(21)20-30(29(33)25-9-5-4-6-10-25)27-11-7-8-23(19-27)15-17-28(32)34-3/h7-8,11-19,25H,4-6,9-10,20H2,1-3H3/b13-12+,17-15+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 459.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 59205472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).