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3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid

C20H16F4N2O4 — CID 178097246

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid
SMILESCC[C@H](Oc1ccc(C(=O)O)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H16F4N2O4/c1-3-16(30-17-5-4-10(19(28)29)6-14(17)21)11-7-12-15(8-13(11)20(22,23)24)25-9(2)26-18(12)27/h4-8,16H,3H2,1-2H3,(H,28,29)(H,25,26,27)/t16-/m0/s1
InChIKeyVYTLRSFGRMNGNW-INIZCTEOSA-N
MW424.35 g/mol
LogP4.62
Rot. Bonds5

About 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid

3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid (PubChem CID 178097246) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid
PubChem CID178097246
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid
SMILESCC[C@H](Oc1ccc(C(=O)O)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C20H16F4N2O4/c1-3-16(30-17-5-4-10(19(28)29)6-14(17)21)11-7-12-15(8-13(11)20(22,23)24)25-9(2)26-18(12)27/h4-8,16H,3H2,1-2H3,(H,28,29)(H,25,26,27)/t16-/m0/s1
InChIKeyVYTLRSFGRMNGNW-INIZCTEOSA-N
XLogP4.62
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid (CID 178097246) is 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid is CC[C@H](Oc1ccc(C(=O)O)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.
What is the InChIKey of 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid?
The InChIKey is VYTLRSFGRMNGNW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F4N2O4/c1-3-16(30-17-5-4-10(19(28)29)6-14(17)21)11-7-12-15(8-13(11)20(22,23)24)25-9(2)26-18(12)27/h4-8,16H,3H2,1-2H3,(H,28,29)(H,25,26,27)/t16-/m0/s1.
What are the key properties of 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid?
3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid has a molecular weight of 424.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoic acid is sourced from PubChem (CID 178097246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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