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

C28H23Br2Cl2NO5 — CID 126053618

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

2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126053618) has the molecular formula C28H23Br2Cl2NO5 and a molecular weight of 684.21 g/mol. Its IUPAC name is 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126053618
• Molecular Formula: C28H23Br2Cl2NO5
• Molecular Weight: 684.21 g/mol
• Exact Mass: 680.93
• IUPAC Name: 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-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(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C2=C1CCCC2=O
• InChI: InChI=1S/C28H23Br2Cl2NO5/c29-17-9-15(10-18(30)28(17)38-13-14-7-8-16(31)11-19(14)32)25-26-20(3-1-5-22(26)34)33(12-24(36)37)21-4-2-6-23(35)27(21)25/h7-11,25H,1-6,12-13H2,(H,36,37)
• InChIKey: NRMBPOMZQOMTFH-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.21
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 126053618) is 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

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

The canonical SMILES for 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-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(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C2=C1CCCC2=O.

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

The InChIKey is NRMBPOMZQOMTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2Cl2NO5/c29-17-9-15(10-18(30)28(17)38-13-14-7-8-16(31)11-19(14)32)25-26-20(3-1-5-22(26)34)33(12-24(36)37)21-4-2-6-23(35)27(21)25/h7-11,25H,1-6,12-13H2,(H,36,37).

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

2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 684.21 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126053618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).