methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate

C30H37NO6 — CID 126652889

About methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126652889) has the molecular formula C30H37NO6 and a molecular weight of 508.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 126652889
• Molecular Formula: C30H37NO6
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: [2H]C(c1ccc(OCC(=O)OC(C)(C)C)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C30H37NO6/c1-30(2,3)37-28(33)21-36-26-16-13-23(14-17-26)20-31(29(34)24-10-6-5-7-11-24)25-12-8-9-22(19-25)15-18-27(32)35-4/h8-9,12-19,24H,5-7,10-11,20-21H2,1-4H3/b18-15+/i20D
• InChIKey: DQWIEQHXQWTZHP-WLYMXJGESA-N
• XLogP: 5.71
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 126652889) is methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate is [2H]C(c1ccc(OCC(=O)OC(C)(C)C)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is DQWIEQHXQWTZHP-WLYMXJGESA-N. The full InChI is InChI=1S/C30H37NO6/c1-30(2,3)37-28(33)21-36-26-16-13-23(14-17-26)20-31(29(34)24-10-6-5-7-11-24)25-12-8-9-22(19-25)15-18-27(32)35-4/h8-9,12-19,24H,5-7,10-11,20-21H2,1-4H3/b18-15+/i20D.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 508.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126652889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).