2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid

C18H14ClFN2O3 — CID 153457694

IUPAC2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid
SMILESCc1noc(C)c1-c1cc(F)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)
InChIKeyXDWBVKHUGDTIFQ-UHFFFAOYSA-N
MW360.77 g/mol
LogP5.19
Rot. Bonds4

About 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid

2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid (PubChem CID 153457694) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid
PubChem CID153457694
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid
SMILESCc1noc(C)c1-c1cc(F)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)
InChIKeyXDWBVKHUGDTIFQ-UHFFFAOYSA-N
XLogP5.19
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid?
The IUPAC name of 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid (CID 153457694) is 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid.
What is the SMILES notation for 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid?
The canonical SMILES for 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid is Cc1noc(C)c1-c1cc(F)c(Nc2ccccc2C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid?
The InChIKey is XDWBVKHUGDTIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24).
What are the key properties of 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid?
2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid has a molecular weight of 360.77 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoroanilino]benzoic acid is sourced from PubChem (CID 153457694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).