9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C30H30BrNO4 — CID 126081912

About 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126081912) has the molecular formula C30H30BrNO4 and a molecular weight of 548.48 g/mol. Its IUPAC name is 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
• PubChem CID: 126081912
• Molecular Formula: C30H30BrNO4
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.14
• IUPAC Name: 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H30BrNO4/c1-3-6-19-15-20(16-26(35-2)30(19)36-17-18-11-13-21(31)14-12-18)27-28-22(7-4-9-24(28)33)32-23-8-5-10-25(34)29(23)27/h3,11-16,27,32H,1,4-10,17H2,2H3
• InChIKey: WVNUXCXBQKVXIA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

The IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126081912) is 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

What is the SMILES notation for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

The canonical SMILES for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(Br)cc1.

What is the InChIKey of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

The InChIKey is WVNUXCXBQKVXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrNO4/c1-3-6-19-15-20(16-26(35-2)30(19)36-17-18-11-13-21(31)14-12-18)27-28-22(7-4-9-24(28)33)32-23-8-5-10-25(34)29(23)27/h3,11-16,27,32H,1,4-10,17H2,2H3.

What are the key properties of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 548.48 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).