ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate

C25H18ClF3N2O4 — CID 171919289

IUPACethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-n2c(-c3ccc(Cl)cc3)nc3cccc(C(F)(F)F)c3c2=O)cc1
InChIInChI=1S/C25H18ClF3N2O4/c1-2-34-21(32)14-35-18-12-10-17(11-13-18)31-23(15-6-8-16(26)9-7-15)30-20-5-3-4-19(25(27,28)29)22(20)24(31)33/h3-13H,2,14H2,1H3
InChIKeyDSZBEYVYSKGLRK-UHFFFAOYSA-N
MW502.88 g/mol
LogP5.67
Rot. Bonds6

About ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate

ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate (PubChem CID 171919289) has the molecular formula C25H18ClF3N2O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate
PubChem CID171919289
Molecular FormulaC25H18ClF3N2O4
Molecular Weight502.88 g/mol
Exact Mass502.09
IUPAC Nameethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-n2c(-c3ccc(Cl)cc3)nc3cccc(C(F)(F)F)c3c2=O)cc1
InChIInChI=1S/C25H18ClF3N2O4/c1-2-34-21(32)14-35-18-12-10-17(11-13-18)31-23(15-6-8-16(26)9-7-15)30-20-5-3-4-19(25(27,28)29)22(20)24(31)33/h3-13H,2,14H2,1H3
InChIKeyDSZBEYVYSKGLRK-UHFFFAOYSA-N
XLogP5.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate (CID 171919289) is ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-n2c(-c3ccc(Cl)cc3)nc3cccc(C(F)(F)F)c3c2=O)cc1.
What is the InChIKey of ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate?
The InChIKey is DSZBEYVYSKGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O4/c1-2-34-21(32)14-35-18-12-10-17(11-13-18)31-23(15-6-8-16(26)9-7-15)30-20-5-3-4-19(25(27,28)29)22(20)24(31)33/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate?
ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate has a molecular weight of 502.88 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4-chlorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-3-yl]phenoxy]acetate is sourced from PubChem (CID 171919289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).