9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C31H32ClNO4 — CID 126073505

About 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126073505) has the molecular formula C31H32ClNO4 and a molecular weight of 518.05 g/mol. Its IUPAC name is 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• PubChem CID: 126073505
• Molecular Formula: C31H32ClNO4
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.20
• IUPAC Name: 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C31H32ClNO4/c1-4-8-20-16-21(17-27(36-3)31(20)37-18-19-9-5-10-22(32)15-19)28-29-23(11-6-13-25(29)34)33(2)24-12-7-14-26(35)30(24)28/h4-5,9-10,15-17,28H,1,6-8,11-14,18H2,2-3H3
• InChIKey: BPBVCQQYGADYAN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
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-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126073505) is 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCc1cccc(Cl)c1.

What is the InChIKey of 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The InChIKey is BPBVCQQYGADYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO4/c1-4-8-20-16-21(17-27(36-3)31(20)37-18-19-9-5-10-22(32)15-19)28-29-23(11-6-13-25(29)34)33(2)24-12-7-14-26(35)30(24)28/h4-5,9-10,15-17,28H,1,6-8,11-14,18H2,2-3H3.

What are the key properties of 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 518.05 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126073505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).