2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid

C19H15F3N2O3 — CID 58733230

IUPAC2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(=O)nc(CCc1ccc(F)c(F)c1F)n2CC(=O)O
InChIInChI=1S/C19H15F3N2O3/c1-10-2-6-14-12(8-10)19(27)23-15(24(14)9-16(25)26)7-4-11-3-5-13(20)18(22)17(11)21/h2-3,5-6,8H,4,7,9H2,1H3,(H,25,26)
InChIKeyZWHJIJUNDYDZIP-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.99
Rot. Bonds5

About 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid

2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid (PubChem CID 58733230) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid
PubChem CID58733230
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(=O)nc(CCc1ccc(F)c(F)c1F)n2CC(=O)O
InChIInChI=1S/C19H15F3N2O3/c1-10-2-6-14-12(8-10)19(27)23-15(24(14)9-16(25)26)7-4-11-3-5-13(20)18(22)17(11)21/h2-3,5-6,8H,4,7,9H2,1H3,(H,25,26)
InChIKeyZWHJIJUNDYDZIP-UHFFFAOYSA-N
XLogP2.99
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid?
The IUPAC name of 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid (CID 58733230) is 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid is Cc1ccc2c(c1)c(=O)nc(CCc1ccc(F)c(F)c1F)n2CC(=O)O.
What is the InChIKey of 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid?
The InChIKey is ZWHJIJUNDYDZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-10-2-6-14-12(8-10)19(27)23-15(24(14)9-16(25)26)7-4-11-3-5-13(20)18(22)17(11)21/h2-3,5-6,8H,4,7,9H2,1H3,(H,25,26).
What are the key properties of 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid?
2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid has a molecular weight of 376.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-2-[2-(2,3,4-trifluorophenyl)ethyl]quinazolin-1-yl]acetic acid is sourced from PubChem (CID 58733230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).