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

C22H22BrNO5 — CID 1150218

IUPAC2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C22H22BrNO5/c1-29-18-9-8-12(10-13(18)23)20-21-14(4-2-6-16(21)25)24(11-19(27)28)15-5-3-7-17(26)22(15)20/h8-10,20H,2-7,11H2,1H3,(H,27,28)
InChIKeyZYFICLAUDJLGMU-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.96
Rot. Bonds4

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

2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 1150218) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
PubChem CID1150218
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C22H22BrNO5/c1-29-18-9-8-12(10-13(18)23)20-21-14(4-2-6-16(21)25)24(11-19(27)28)15-5-3-7-17(26)22(15)20/h8-10,20H,2-7,11H2,1H3,(H,27,28)
InChIKeyZYFICLAUDJLGMU-UHFFFAOYSA-N
XLogP3.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 1150218) is 2-[9-(3-bromo-4-methoxyphenyl)-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-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is ZYFICLAUDJLGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-29-18-9-8-12(10-13(18)23)20-21-14(4-2-6-16(21)25)24(11-19(27)28)15-5-3-7-17(26)22(15)20/h8-10,20H,2-7,11H2,1H3,(H,27,28).
What are the key properties of 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 460.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 1150218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).