6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid

C30H23F3N2O5 — CID 59321490

IUPAC6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
SMILESCC(C)c1onc(COc2c(F)cc(F)cc2F)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C30H23F3N2O5/c1-16(2)28-22(27(35-40-28)15-39-29-23(32)12-20(31)13-24(29)33)14-38-21-7-3-17(4-8-21)18-5-9-25-19(11-18)6-10-26(34-25)30(36)37/h3-13,16H,14-15H2,1-2H3,(H,36,37)
InChIKeyKNKZQYAJQHRUGA-UHFFFAOYSA-N
MW548.52 g/mol
LogP7.29
Rot. Bonds9

About 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid

6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid (PubChem CID 59321490) has the molecular formula C30H23F3N2O5 and a molecular weight of 548.52 g/mol. Its IUPAC name is 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
PubChem CID59321490
Molecular FormulaC30H23F3N2O5
Molecular Weight548.52 g/mol
Exact Mass548.16
IUPAC Name6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid
SMILESCC(C)c1onc(COc2c(F)cc(F)cc2F)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C30H23F3N2O5/c1-16(2)28-22(27(35-40-28)15-39-29-23(32)12-20(31)13-24(29)33)14-38-21-7-3-17(4-8-21)18-5-9-25-19(11-18)6-10-26(34-25)30(36)37/h3-13,16H,14-15H2,1-2H3,(H,36,37)
InChIKeyKNKZQYAJQHRUGA-UHFFFAOYSA-N
XLogP7.29
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid (CID 59321490) is 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid is CC(C)c1onc(COc2c(F)cc(F)cc2F)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1.
What is the InChIKey of 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
The InChIKey is KNKZQYAJQHRUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O5/c1-16(2)28-22(27(35-40-28)15-39-29-23(32)12-20(31)13-24(29)33)14-38-21-7-3-17(4-8-21)18-5-9-25-19(11-18)6-10-26(34-25)30(36)37/h3-13,16H,14-15H2,1-2H3,(H,36,37).
What are the key properties of 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid?
6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid has a molecular weight of 548.52 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-propan-2-yl-3-[(2,4,6-trifluorophenoxy)methyl]-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 59321490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).