sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate

C19H14F3N2NaO3 — CID 135055600

IUPACsodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate
SMILESCc1ccc(C(=O)[O-])cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.[Na+]
InChIInChI=1S/C19H15F3N2O3.Na/c1-10-3-4-13(18(25)26)8-16(10)12-5-6-15-14(7-12)9-23-24-17(15)27-11(2)19(20,21)22;/h3-9,11H,1-2H3,(H,25,26);/q;+1/p-1/t11-;/m0./s1
InChIKeyZAKYCKDEMRLTKK-MERQFXBCSA-M
MW398.32 g/mol
LogP0.30
Rot. Bonds4

About sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate

sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate (PubChem CID 135055600) has the molecular formula C19H14F3N2NaO3 and a molecular weight of 398.32 g/mol. Its IUPAC name is sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate.

Molecular Properties

Compound Namesodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate
PubChem CID135055600
Molecular FormulaC19H14F3N2NaO3
Molecular Weight398.32 g/mol
Exact Mass398.09
IUPAC Namesodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate
SMILESCc1ccc(C(=O)[O-])cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.[Na+]
InChIInChI=1S/C19H15F3N2O3.Na/c1-10-3-4-13(18(25)26)8-16(10)12-5-6-15-14(7-12)9-23-24-17(15)27-11(2)19(20,21)22;/h3-9,11H,1-2H3,(H,25,26);/q;+1/p-1/t11-;/m0./s1
InChIKeyZAKYCKDEMRLTKK-MERQFXBCSA-M
XLogP0.30
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate?
The IUPAC name of sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate (CID 135055600) is sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate.
What is the SMILES notation for sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate?
The canonical SMILES for sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate is Cc1ccc(C(=O)[O-])cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.[Na+].
What is the InChIKey of sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate?
The InChIKey is ZAKYCKDEMRLTKK-MERQFXBCSA-M. The full InChI is InChI=1S/C19H15F3N2O3.Na/c1-10-3-4-13(18(25)26)8-16(10)12-5-6-15-14(7-12)9-23-24-17(15)27-11(2)19(20,21)22;/h3-9,11H,1-2H3,(H,25,26);/q;+1/p-1/t11-;/m0./s1.
What are the key properties of sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate?
sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate has a molecular weight of 398.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzoate is sourced from PubChem (CID 135055600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).