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

C19H13ClN2O4 — CID 121414257

IUPAC4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1c(Cl)cc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIInChI=1S/C19H13ClN2O4/c1-9-7-14(20)10(2)13-8-15(25-16(9)13)18-21-17(22-26-18)11-3-5-12(6-4-11)19(23)24/h3-8H,1-2H3,(H,23,24)
InChIKeyHDWQTTFZIOYIEM-UHFFFAOYSA-N
MW368.78 g/mol
LogP5.12
Rot. Bonds3

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

4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121414257) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121414257
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1c(Cl)cc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIInChI=1S/C19H13ClN2O4/c1-9-7-14(20)10(2)13-8-15(25-16(9)13)18-21-17(22-26-18)11-3-5-12(6-4-11)19(23)24/h3-8H,1-2H3,(H,23,24)
InChIKeyHDWQTTFZIOYIEM-UHFFFAOYSA-N
XLogP5.12
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121414257) is 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1c(Cl)cc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12.
What is the InChIKey of 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is HDWQTTFZIOYIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c1-9-7-14(20)10(2)13-8-15(25-16(9)13)18-21-17(22-26-18)11-3-5-12(6-4-11)19(23)24/h3-8H,1-2H3,(H,23,24).
What are the key properties of 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 368.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121414257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).