2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid

C19H12F3N3O4 — CID 15133833

IUPAC2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3o2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O4/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyQKRGDZKQCDTVMW-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.23
Rot. Bonds4

About 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid (PubChem CID 15133833) has the molecular formula C19H12F3N3O4 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid
PubChem CID15133833
Molecular FormulaC19H12F3N3O4
Molecular Weight403.32 g/mol
Exact Mass403.08
IUPAC Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3o2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O4/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyQKRGDZKQCDTVMW-UHFFFAOYSA-N
XLogP3.23
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid (CID 15133833) is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3o2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The InChIKey is QKRGDZKQCDTVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O4/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27).
What are the key properties of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid has a molecular weight of 403.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).