4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid

C18H16N2O3 — CID 69320185

IUPAC4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
SMILESCc1nnc(-c2ccc(-c3cc(C(=O)O)ccc3C)c(C)c2)o1
InChIInChI=1S/C18H16N2O3/c1-10-4-5-14(18(21)22)9-16(10)15-7-6-13(8-11(15)2)17-20-19-12(3)23-17/h4-9H,1-3H3,(H,21,22)
InChIKeyDMAATIBOLOPNBN-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.03
Rot. Bonds3

About 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid

4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid (PubChem CID 69320185) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
PubChem CID69320185
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
SMILESCc1nnc(-c2ccc(-c3cc(C(=O)O)ccc3C)c(C)c2)o1
InChIInChI=1S/C18H16N2O3/c1-10-4-5-14(18(21)22)9-16(10)15-7-6-13(8-11(15)2)17-20-19-12(3)23-17/h4-9H,1-3H3,(H,21,22)
InChIKeyDMAATIBOLOPNBN-UHFFFAOYSA-N
XLogP4.03
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride
CID 86597648
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
N-cyclopropyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078792
4-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755771
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078798
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-pentan-2-ylbenzamide
CID 21078775
N-methyl-4-[[[4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]methyl]benzamide
CID 10225261
N-methyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-pentylbenzamide
CID 21078779
N-(1-cyclopropylethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078781
N-cyclopropyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 110693154

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid (CID 69320185) is 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid is Cc1nnc(-c2ccc(-c3cc(C(=O)O)ccc3C)c(C)c2)o1.
What is the InChIKey of 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
The InChIKey is DMAATIBOLOPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-10-4-5-14(18(21)22)9-16(10)15-7-6-13(8-11(15)2)17-20-19-12(3)23-17/h4-9H,1-3H3,(H,21,22).
What are the key properties of 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid?
4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid has a molecular weight of 308.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 69320185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).