2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid

C15H10ClFN2O3 — CID 139329877

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C15H10ClFN2O3/c16-10-5-9-3-8(1-2-11(9)18-7-10)4-13-19-12(6-17)14(22-13)15(20)21/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyIVEJUZXABULPAL-UHFFFAOYSA-N
MW320.71 g/mol
LogP3.63
Rot. Bonds4

About 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid

2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 139329877) has the molecular formula C15H10ClFN2O3 and a molecular weight of 320.71 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID139329877
Molecular FormulaC15H10ClFN2O3
Molecular Weight320.71 g/mol
Exact Mass320.04
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C15H10ClFN2O3/c16-10-5-9-3-8(1-2-11(9)18-7-10)4-13-19-12(6-17)14(22-13)15(20)21/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyIVEJUZXABULPAL-UHFFFAOYSA-N
XLogP3.63
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 139329877) is 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1CF.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is IVEJUZXABULPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O3/c16-10-5-9-3-8(1-2-11(9)18-7-10)4-13-19-12(6-17)14(22-13)15(20)21/h1-3,5,7H,4,6H2,(H,20,21).
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 320.71 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 139329877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).