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

C29H27ClINO6 — CID 4764447

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

2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 4764447) has the molecular formula C29H27ClINO6 and a molecular weight of 647.89 g/mol. Its IUPAC name is 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 4764447
• Molecular Formula: C29H27ClINO6
• Molecular Weight: 647.89 g/mol
• Exact Mass: 647.06
• IUPAC Name: 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
• SMILES: COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H27ClINO6/c1-37-24-13-17(12-19(31)29(24)38-15-16-8-10-18(30)11-9-16)26-27-20(4-2-6-22(27)33)32(14-25(35)36)21-5-3-7-23(34)28(21)26/h8-13,26H,2-7,14-15H2,1H3,(H,35,36)
• InChIKey: YVOZXLWDCKVFPB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.89
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 4764447) is 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-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-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCc1ccc(Cl)cc1.

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

The InChIKey is YVOZXLWDCKVFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClINO6/c1-37-24-13-17(12-19(31)29(24)38-15-16-8-10-18(30)11-9-16)26-27-20(4-2-6-22(27)33)32(14-25(35)36)21-5-3-7-23(34)28(21)26/h8-13,26H,2-7,14-15H2,1H3,(H,35,36).

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

2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 647.89 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 4764447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).