[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C20H13F3N4O4 — CID 135938153

IUPAC[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)10-5-6-13-14(7-10)24-16(25-18(13)29)9-31-17(28)8-15-11-3-1-2-4-12(11)19(30)27-26-15/h1-7H,8-9H2,(H,27,30)(H,24,25,29)
InChIKeyYXTHWVUAOAZFRJ-UHFFFAOYSA-N
MW430.34 g/mol
LogP2.46
Rot. Bonds4

About [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 135938153) has the molecular formula C20H13F3N4O4 and a molecular weight of 430.34 g/mol. Its IUPAC name is [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID135938153
Molecular FormulaC20H13F3N4O4
Molecular Weight430.34 g/mol
Exact Mass430.09
IUPAC Name[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)10-5-6-13-14(7-10)24-16(25-18(13)29)9-31-17(28)8-15-11-3-1-2-4-12(11)19(30)27-26-15/h1-7H,8-9H2,(H,27,30)(H,24,25,29)
InChIKeyYXTHWVUAOAZFRJ-UHFFFAOYSA-N
XLogP2.46
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789873
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789831
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
(2-chloro-6-fluorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251468
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519889
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one
CID 135690796
(4-oxo-3H-quinazolin-2-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 135723683

Frequently Asked Questions

What is the IUPAC name of [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 135938153) is [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1.
What is the InChIKey of [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is YXTHWVUAOAZFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4/c21-20(22,23)10-5-6-13-14(7-10)24-16(25-18(13)29)9-31-17(28)8-15-11-3-1-2-4-12(11)19(30)27-26-15/h1-7H,8-9H2,(H,27,30)(H,24,25,29).
What are the key properties of [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 430.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 135938153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).