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

C30H29FINO6 — CID 126078174

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

3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126078174) has the molecular formula C30H29FINO6 and a molecular weight of 645.47 g/mol. Its IUPAC name is 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126078174
• Molecular Formula: C30H29FINO6
• Molecular Weight: 645.47 g/mol
• Exact Mass: 645.10
• IUPAC Name: 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• SMILES: COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C30H29FINO6/c1-38-25-15-18(14-20(32)30(25)39-16-17-6-2-3-7-19(17)31)27-28-21(8-4-10-23(28)34)33(13-12-26(36)37)22-9-5-11-24(35)29(22)27/h2-3,6-7,14-15,27H,4-5,8-13,16H2,1H3,(H,36,37)
• InChIKey: PYPUFCSXYKRBFP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.47
LogP ≤ 5	5.91
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 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The IUPAC name of 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126078174) is 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

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

The canonical SMILES for 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1F.

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

The InChIKey is PYPUFCSXYKRBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FINO6/c1-38-25-15-18(14-20(32)30(25)39-16-17-6-2-3-7-19(17)31)27-28-21(8-4-10-23(28)34)33(13-12-26(36)37)22-9-5-11-24(35)29(22)27/h2-3,6-7,14-15,27H,4-5,8-13,16H2,1H3,(H,36,37).

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

3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 645.47 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126078174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).