potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate

C18H13Cl2KN2O3 — CID 153457714

IUPACpotassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
SMILESCc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)[O-])c(Cl)c1.[K+]
InChIInChI=1S/C18H14Cl2N2O3.K/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);/q;+1/p-1
InChIKeyMWBMUOVULCEMEM-UHFFFAOYSA-M
MW415.32 g/mol
LogP1.38
Rot. Bonds4

About potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate

potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate (PubChem CID 153457714) has the molecular formula C18H13Cl2KN2O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate.

Molecular Properties

Compound Namepotassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
PubChem CID153457714
Molecular FormulaC18H13Cl2KN2O3
Molecular Weight415.32 g/mol
Exact Mass413.99
IUPAC Namepotassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
SMILESCc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)[O-])c(Cl)c1.[K+]
InChIInChI=1S/C18H14Cl2N2O3.K/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);/q;+1/p-1
InChIKeyMWBMUOVULCEMEM-UHFFFAOYSA-M
XLogP1.38
TPSA78.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate?
The IUPAC name of potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate (CID 153457714) is potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate.
What is the SMILES notation for potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate?
The canonical SMILES for potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate is Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)[O-])c(Cl)c1.[K+].
What is the InChIKey of potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate?
The InChIKey is MWBMUOVULCEMEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14Cl2N2O3.K/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);/q;+1/p-1.
What are the key properties of potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate?
potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate has a molecular weight of 415.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate is sourced from PubChem (CID 153457714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).