7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid

C16H10ClFN4O3 — CID 67502201

IUPAC7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid
SMILESCc1nc2c(o1)c(C(=O)O)cc1[nH]c(Nc3c(F)cccc3Cl)nc12
InChIInChI=1S/C16H10ClFN4O3/c1-6-19-13-12-10(5-7(15(23)24)14(13)25-6)20-16(22-12)21-11-8(17)3-2-4-9(11)18/h2-5H,1H3,(H,23,24)(H2,20,21,22)
InChIKeyRTMYIVIGUCRLLX-UHFFFAOYSA-N
MW360.73 g/mol
LogP4.25
Rot. Bonds3

About 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid

7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid (PubChem CID 67502201) has the molecular formula C16H10ClFN4O3 and a molecular weight of 360.73 g/mol. Its IUPAC name is 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid
PubChem CID67502201
Molecular FormulaC16H10ClFN4O3
Molecular Weight360.73 g/mol
Exact Mass360.04
IUPAC Name7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid
SMILESCc1nc2c(o1)c(C(=O)O)cc1[nH]c(Nc3c(F)cccc3Cl)nc12
InChIInChI=1S/C16H10ClFN4O3/c1-6-19-13-12-10(5-7(15(23)24)14(13)25-6)20-16(22-12)21-11-8(17)3-2-4-9(11)18/h2-5H,1H3,(H,23,24)(H2,20,21,22)
InChIKeyRTMYIVIGUCRLLX-UHFFFAOYSA-N
XLogP4.25
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
The IUPAC name of 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid (CID 67502201) is 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid.
What is the SMILES notation for 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
The canonical SMILES for 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid is Cc1nc2c(o1)c(C(=O)O)cc1[nH]c(Nc3c(F)cccc3Cl)nc12.
What is the InChIKey of 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
The InChIKey is RTMYIVIGUCRLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O3/c1-6-19-13-12-10(5-7(15(23)24)14(13)25-6)20-16(22-12)21-11-8(17)3-2-4-9(11)18/h2-5H,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid?
7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid has a molecular weight of 360.73 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluoroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylic acid is sourced from PubChem (CID 67502201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).