2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid

C27H30FN3O4 — CID 173097782

About 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid

2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid (PubChem CID 173097782) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid
• PubChem CID: 173097782
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid
• SMILES: CCCCCC=CCC(CC(=O)N(F)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)C(=O)O
• InChI: InChI=1S/C27H30FN3O4/c1-2-3-4-5-6-7-12-20(27(34)35)18-25(32)31(28)21-13-10-11-19(16-21)17-24-22-14-8-9-15-23(22)26(33)30-29-24/h6-11,13-16,20H,2-5,12,17-18H2,1H3,(H,30,33)(H,34,35)
• InChIKey: RABFMBPCXOSMSN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid?

The IUPAC name of 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid (CID 173097782) is 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid.

What is the SMILES notation for 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid?

The canonical SMILES for 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid is CCCCCC=CCC(CC(=O)N(F)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)C(=O)O.

What is the InChIKey of 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid?

The InChIKey is RABFMBPCXOSMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-2-3-4-5-6-7-12-20(27(34)35)18-25(32)31(28)21-13-10-11-19(16-21)17-24-22-14-8-9-15-23(22)26(33)30-29-24/h6-11,13-16,20H,2-5,12,17-18H2,1H3,(H,30,33)(H,34,35).

What are the key properties of 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid?

2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid has a molecular weight of 479.55 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[N-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]-2-oxoethyl]dec-4-enoic acid is sourced from PubChem (CID 173097782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).