7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate

C39H47NO7 — CID 155528166

About 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate

7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate (PubChem CID 155528166) has the molecular formula C39H47NO7 and a molecular weight of 641.81 g/mol. Its IUPAC name is 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate.

Molecular Properties

• Compound Name: 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate
• PubChem CID: 155528166
• Molecular Formula: C39H47NO7
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.34
• IUPAC Name: 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate
• SMILES: COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
• InChI: InChI=1S/C39H47NO7/c1-28(27-47-36(41)20-19-29-23-34(43-3)38(45-5)35(24-29)44-4)26-40(2)21-13-7-6-8-14-22-46-39(42)37-32-17-11-9-15-30(32)25-31-16-10-12-18-33(31)37/h9-12,15-20,23-25,28H,6-8,13-14,21-22,26-27H2,1-5H3/b20-19+/t28-/m0/s1
• InChIKey: KANUQSLCHFWUCR-PDRZGFNUSA-N
• XLogP: 7.95
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate?

The IUPAC name of 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate (CID 155528166) is 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate.

What is the SMILES notation for 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate?

The canonical SMILES for 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate is COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC.

What is the InChIKey of 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate?

The InChIKey is KANUQSLCHFWUCR-PDRZGFNUSA-N. The full InChI is InChI=1S/C39H47NO7/c1-28(27-47-36(41)20-19-29-23-34(43-3)38(45-5)35(24-29)44-4)26-40(2)21-13-7-6-8-14-22-46-39(42)37-32-17-11-9-15-30(32)25-31-16-10-12-18-33(31)37/h9-12,15-20,23-25,28H,6-8,13-14,21-22,26-27H2,1-5H3/b20-19+/t28-/m0/s1.

What are the key properties of 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate?

7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate has a molecular weight of 641.81 g/mol, XLogP of 7.95, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate is sourced from PubChem (CID 155528166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).