2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C28H24BrCl2NO5 — CID 126052239

About 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126052239) has the molecular formula C28H24BrCl2NO5 and a molecular weight of 605.31 g/mol. Its IUPAC name is 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126052239
• Molecular Formula: C28H24BrCl2NO5
• Molecular Weight: 605.31 g/mol
• Exact Mass: 603.02
• IUPAC Name: 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C2=C1CCCC2=O
• InChI: InChI=1S/C28H24BrCl2NO5/c29-17-9-7-15(8-10-17)14-37-28-18(30)11-16(12-19(28)31)25-26-20(3-1-5-22(26)33)32(13-24(35)36)21-4-2-6-23(34)27(21)25/h7-12,25H,1-6,13-14H2,(H,35,36)
• InChIKey: IEVTXLUFFYFRKJ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.31
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The IUPAC name of 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 126052239) is 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

What is the SMILES notation for 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C2=C1CCCC2=O.

What is the InChIKey of 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The InChIKey is IEVTXLUFFYFRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrCl2NO5/c29-17-9-7-15(8-10-17)14-37-28-18(30)11-16(12-19(28)31)25-26-20(3-1-5-22(26)33)32(13-24(35)36)21-4-2-6-23(34)27(21)25/h7-12,25H,1-6,13-14H2,(H,35,36).

What are the key properties of 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 605.31 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126052239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).