10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C29H26BrNO4 — CID 19616807

About 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 19616807) has the molecular formula C29H26BrNO4 and a molecular weight of 532.43 g/mol. Its IUPAC name is 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• PubChem CID: 19616807
• Molecular Formula: C29H26BrNO4
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.10
• IUPAC Name: 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• SMILES: C#CCOc1ccc(C2C3=C(CCCC3=O)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1OC
• InChI: InChI=1S/C29H26BrNO4/c1-3-16-35-25-15-10-18(17-26(25)34-2)27-28-21(6-4-8-23(28)32)31(20-13-11-19(30)12-14-20)22-7-5-9-24(33)29(22)27/h1,10-15,17,27H,4-9,16H2,2H3
• InChIKey: SDXWCMMHUCKSDD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The IUPAC name of 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 19616807) is 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The canonical SMILES for 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is C#CCOc1ccc(C2C3=C(CCCC3=O)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1OC.

What is the InChIKey of 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The InChIKey is SDXWCMMHUCKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO4/c1-3-16-35-25-15-10-18(17-26(25)34-2)27-28-21(6-4-8-23(28)32)31(20-13-11-19(30)12-14-20)22-7-5-9-24(33)29(22)27/h1,10-15,17,27H,4-9,16H2,2H3.

What are the key properties of 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 532.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-bromophenyl)-9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 19616807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).