4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one

C17H12F3N3O3 — CID 58447342

IUPAC4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one
SMILESCOc1n[nH]c(=O)c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc12
InChIInChI=1S/C17H12F3N3O3/c1-26-16-13-6-9(2-3-12(13)15(25)22-23-16)14(24)8-11-7-10(4-5-21-11)17(18,19)20/h2-7H,8H2,1H3,(H,22,25)
InChIKeyFWZZKIASGJEKNX-UHFFFAOYSA-N
MW363.30 g/mol
LogP2.77
Rot. Bonds4

About 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one

4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one (PubChem CID 58447342) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one
PubChem CID58447342
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one
SMILESCOc1n[nH]c(=O)c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc12
InChIInChI=1S/C17H12F3N3O3/c1-26-16-13-6-9(2-3-12(13)15(25)22-23-16)14(24)8-11-7-10(4-5-21-11)17(18,19)20/h2-7H,8H2,1H3,(H,22,25)
InChIKeyFWZZKIASGJEKNX-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one?
The IUPAC name of 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one (CID 58447342) is 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one is COc1n[nH]c(=O)c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc12.
What is the InChIKey of 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one?
The InChIKey is FWZZKIASGJEKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-26-16-13-6-9(2-3-12(13)15(25)22-23-16)14(24)8-11-7-10(4-5-21-11)17(18,19)20/h2-7H,8H2,1H3,(H,22,25).
What are the key properties of 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one?
4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one has a molecular weight of 363.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).