methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C31H37NO6 — CID 11103317

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11103317) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 11103317
• Molecular Formula: C31H37NO6
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.26
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C31H37NO6/c1-31(2,3)38-29(35)18-15-23-13-16-25(27(33)20-23)21-32(30(36)24-10-6-5-7-11-24)26-12-8-9-22(19-26)14-17-28(34)37-4/h8-9,12-20,24,33H,5-7,10-11,21H2,1-4H3/b17-14+,18-15+
• InChIKey: AMDKVKPMNHPBDM-CJQREAPYSA-N
• XLogP: 6.05
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11103317) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

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

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is AMDKVKPMNHPBDM-CJQREAPYSA-N. The full InChI is InChI=1S/C31H37NO6/c1-31(2,3)38-29(35)18-15-23-13-16-25(27(33)20-23)21-32(30(36)24-10-6-5-7-11-24)26-12-8-9-22(19-26)14-17-28(34)37-4/h8-9,12-20,24,33H,5-7,10-11,21H2,1-4H3/b17-14+,18-15+.

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 519.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11103317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).