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

C35H43NO8 — CID 11072109

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-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-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11072109) has the molecular formula C35H43NO8 and a molecular weight of 605.73 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-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-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 11072109
• Molecular Formula: C35H43NO8
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.30
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: CCOC(=O)COc1cc(/C=C/C(=O)OC(C)(C)C)ccc1CN(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C35H43NO8/c1-6-42-33(39)24-43-30-22-26(17-20-32(38)44-35(2,3)4)15-18-28(30)23-36(34(40)27-12-8-7-9-13-27)29-14-10-11-25(21-29)16-19-31(37)41-5/h10-11,14-22,27H,6-9,12-13,23-24H2,1-5H3/b19-16+,20-17+
• InChIKey: DKDJDOWSKVENGO-VQZJLROISA-N
• XLogP: 6.28
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(2-ethoxy-2-oxoethoxy)-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-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11072109) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-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-(2-ethoxy-2-oxoethoxy)-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-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is CCOC(=O)COc1cc(/C=C/C(=O)OC(C)(C)C)ccc1CN(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.

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

The InChIKey is DKDJDOWSKVENGO-VQZJLROISA-N. The full InChI is InChI=1S/C35H43NO8/c1-6-42-33(39)24-43-30-22-26(17-20-32(38)44-35(2,3)4)15-18-28(30)23-36(34(40)27-12-8-7-9-13-27)29-14-10-11-25(21-29)16-19-31(37)41-5/h10-11,14-22,27H,6-9,12-13,23-24H2,1-5H3/b19-16+,20-17+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-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-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 605.73 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11072109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).