4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate

C37H43NO7 — CID 155556498

About 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate

4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate (PubChem CID 155556498) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate.

Molecular Properties

• Compound Name: 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate
• PubChem CID: 155556498
• Molecular Formula: C37H43NO7
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.30
• IUPAC Name: 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate
• SMILES: COc1cc(/C=C/C(=O)OCCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
• InChI: InChI=1S/C37H43NO7/c1-38(20-10-5-12-22-44-34(39)19-18-27-24-32(41-2)36(43-4)33(25-27)42-3)21-11-13-23-45-37(40)35-30-16-8-6-14-28(30)26-29-15-7-9-17-31(29)35/h6-9,14-19,24-26H,5,10-13,20-23H2,1-4H3/b19-18+
• InChIKey: DQMWLRAUCMTUIM-VHEBQXMUSA-N
• XLogP: 7.31
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	7.31
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 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate?

The IUPAC name of 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate (CID 155556498) is 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate.

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

The canonical SMILES for 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate is COc1cc(/C=C/C(=O)OCCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC.

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

The InChIKey is DQMWLRAUCMTUIM-VHEBQXMUSA-N. The full InChI is InChI=1S/C37H43NO7/c1-38(20-10-5-12-22-44-34(39)19-18-27-24-32(41-2)36(43-4)33(25-27)42-3)21-11-13-23-45-37(40)35-30-16-8-6-14-28(30)26-29-15-7-9-17-31(29)35/h6-9,14-19,24-26H,5,10-13,20-23H2,1-4H3/b19-18+.

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

4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate has a molecular weight of 613.75 g/mol, XLogP of 7.31, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate is sourced from PubChem (CID 155556498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).