7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid

C24H28FNO6 — CID 67901119

About 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid

7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67901119) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

• Compound Name: 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
• PubChem CID: 67901119
• Molecular Formula: C24H28FNO6
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.19
• IUPAC Name: 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
• SMILES: COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C(C)C)n(C)c1=O
• InChI: InChI=1S/C24H28FNO6/c1-14(2)23-19(10-9-17(27)11-18(28)12-21(29)30)22(15-5-7-16(25)8-6-15)20(13-32-4)24(31)26(23)3/h5-10,14,17,27H,11-13H2,1-4H3,(H,29,30)
• InChIKey: BQLRDBDTIUVCHA-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?

The IUPAC name of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid (CID 67901119) is 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid.

What is the SMILES notation for 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?

The canonical SMILES for 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid is COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C(C)C)n(C)c1=O.

What is the InChIKey of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?

The InChIKey is BQLRDBDTIUVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6/c1-14(2)23-19(10-9-17(27)11-18(28)12-21(29)30)22(15-5-7-16(25)8-6-15)20(13-32-4)24(31)26(23)3/h5-10,14,17,27H,11-13H2,1-4H3,(H,29,30).

What are the key properties of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?

7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 445.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67901119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).