5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one

C22H21F4N3O3 — CID 68775859

IUPAC5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one
SMILESCOc1c(F)cccc1C(C)CC(O)(/C=N/c1cccc2c(=O)n(C)ncc12)C(F)(F)F
InChIInChI=1S/C22H21F4N3O3/c1-13(14-6-4-8-17(23)19(14)32-3)10-21(31,22(24,25)26)12-27-18-9-5-7-15-16(18)11-28-29(2)20(15)30/h4-9,11-13,31H,10H2,1-3H3/b27-12+
InChIKeyBLPGKSTZRCEWPV-KKMKTNMSSA-N
MW451.42 g/mol
LogP4.27
Rot. Bonds6

About 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one

5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one (PubChem CID 68775859) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one
PubChem CID68775859
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one
SMILESCOc1c(F)cccc1C(C)CC(O)(/C=N/c1cccc2c(=O)n(C)ncc12)C(F)(F)F
InChIInChI=1S/C22H21F4N3O3/c1-13(14-6-4-8-17(23)19(14)32-3)10-21(31,22(24,25)26)12-27-18-9-5-7-15-16(18)11-28-29(2)20(15)30/h4-9,11-13,31H,10H2,1-3H3/b27-12+
InChIKeyBLPGKSTZRCEWPV-KKMKTNMSSA-N
XLogP4.27
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one?
The IUPAC name of 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one (CID 68775859) is 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one is COc1c(F)cccc1C(C)CC(O)(/C=N/c1cccc2c(=O)n(C)ncc12)C(F)(F)F.
What is the InChIKey of 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one?
The InChIKey is BLPGKSTZRCEWPV-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-13(14-6-4-8-17(23)19(14)32-3)10-21(31,22(24,25)26)12-27-18-9-5-7-15-16(18)11-28-29(2)20(15)30/h4-9,11-13,31H,10H2,1-3H3/b27-12+.
What are the key properties of 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one?
5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one has a molecular weight of 451.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 68775859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).