5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate

C35H41NO7 — CID 118715953

About 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate

5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate (PubChem CID 118715953) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate.

Molecular Properties

• Compound Name: 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate
• PubChem CID: 118715953
• Molecular Formula: C35H41NO7
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.29
• IUPAC Name: 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate
• SMILES: COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)C2c3ccccc3-c3ccccc32)cc(OC)c1OC
• InChI: InChI=1S/C35H41NO7/c1-36(20-12-22-42-32(37)18-17-25-23-30(39-2)34(41-4)31(24-25)40-3)19-10-5-11-21-43-35(38)33-28-15-8-6-13-26(28)27-14-7-9-16-29(27)33/h6-9,13-18,23-24,33H,5,10-12,19-22H2,1-4H3/b18-17+
• InChIKey: IZWAKYIFDOKGIG-ISLYRVAYSA-N
• XLogP: 6.12
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	6.12
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate?

The IUPAC name of 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate (CID 118715953) is 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate.

What is the SMILES notation for 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate?

The canonical SMILES for 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate is COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)C2c3ccccc3-c3ccccc32)cc(OC)c1OC.

What is the InChIKey of 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate?

The InChIKey is IZWAKYIFDOKGIG-ISLYRVAYSA-N. The full InChI is InChI=1S/C35H41NO7/c1-36(20-12-22-42-32(37)18-17-25-23-30(39-2)34(41-4)31(24-25)40-3)19-10-5-11-21-43-35(38)33-28-15-8-6-13-26(28)27-14-7-9-16-29(27)33/h6-9,13-18,23-24,33H,5,10-12,19-22H2,1-4H3/b18-17+.

What are the key properties of 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate?

5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 118715953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).