3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C18H12ClN3O4 — CID 121432510

IUPAC3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4Cl)no3)nc12
InChIInChI=1S/C18H12ClN3O4/c1-8-3-4-9(2)14-13(8)20-16(25-14)17-21-15(22-26-17)11-6-5-10(18(23)24)7-12(11)19/h3-7H,1-2H3,(H,23,24)
InChIKeyHKQUZZMRDTYYJA-UHFFFAOYSA-N
MW369.76 g/mol
LogP4.51
Rot. Bonds3

About 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121432510) has the molecular formula C18H12ClN3O4 and a molecular weight of 369.76 g/mol. Its IUPAC name is 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121432510
Molecular FormulaC18H12ClN3O4
Molecular Weight369.76 g/mol
Exact Mass369.05
IUPAC Name3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4Cl)no3)nc12
InChIInChI=1S/C18H12ClN3O4/c1-8-3-4-9(2)14-13(8)20-16(25-14)17-21-15(22-26-17)11-6-5-10(18(23)24)7-12(11)19/h3-7H,1-2H3,(H,23,24)
InChIKeyHKQUZZMRDTYYJA-UHFFFAOYSA-N
XLogP4.51
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121432510) is 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4Cl)no3)nc12.
What is the InChIKey of 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is HKQUZZMRDTYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4/c1-8-3-4-9(2)14-13(8)20-16(25-14)17-21-15(22-26-17)11-6-5-10(18(23)24)7-12(11)19/h3-7H,1-2H3,(H,23,24).
What are the key properties of 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 369.76 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121432510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).