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

C22H18N2O3 — CID 101241650

IUPAC4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(N2C(c3ccc(C(=O)O)cc3)=NOC2c2ccccc2)cc1
InChIInChI=1S/C22H18N2O3/c1-15-7-13-19(14-8-15)24-20(16-9-11-18(12-10-16)22(25)26)23-27-21(24)17-5-3-2-4-6-17/h2-14,21H,1H3,(H,25,26)
InChIKeyPVGRHMVMKFGCME-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.59
Rot. Bonds4

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

4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 101241650) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID101241650
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(N2C(c3ccc(C(=O)O)cc3)=NOC2c2ccccc2)cc1
InChIInChI=1S/C22H18N2O3/c1-15-7-13-19(14-8-15)24-20(16-9-11-18(12-10-16)22(25)26)23-27-21(24)17-5-3-2-4-6-17/h2-14,21H,1H3,(H,25,26)
InChIKeyPVGRHMVMKFGCME-UHFFFAOYSA-N
XLogP4.59
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-({[(4-methylbenzoyl)oxy]imino}methyl)aniline
CID 9656480
4-{[5-{3-[4-(Dimethylamino)phenyl]-2-propenylidene}-4-oxo-2-(phenylimino)-1,3-thiazolidin-3-yl]methyl}benzoic acid
CID 1740115
4-[[5-(C,N-diphenylcarbonimidoyl)imino-3-methyl-1,2,4-thiadiazol-4-yl]methyl]benzoic acid
CID 172465012
N-(4-((4-carboxyphenyl)(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-yliden)-N-methylmethanaminium chloride
CID 67261691
[Bis(4-dimethylaminophenyl)methyleneamino] benzoate
CID 239154
methyl 4-[5-(4-fluorophenyl)-4-(4-methylphenyl)-5H-1,2,4-oxadiazol-3-yl]benzoate
CID 11406636
4-(2,6-Dimethyl-5-phenyl-4-hydroxy-1,4-dihydropyrimid-1-yl)benzoic acid
CID 129778738
Methyl 4-(1-phenyl-4,5-dihydroimidazol-2-yl)benzoate
CID 132531074
Methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate
CID 11153513
N-ethyl-4-[5-(4-fluorophenyl)-4-(4-methylphenyl)-5H-1,2,4-oxadiazol-3-yl]benzamide
CID 11177142
methyl 4-[4-(4-fluorophenyl)-3-(3-nitrophenyl)-5H-1,2,4-oxadiazol-5-yl]benzoate
CID 11418756
4-{[1-(4-fluorophenyl)-5-oxo-2-phenyl-1,5-dihydro-4H-imidazol-4-ylidene]methyl}benzoic acid
CID 30076005

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid (CID 101241650) is 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccc(N2C(c3ccc(C(=O)O)cc3)=NOC2c2ccccc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is PVGRHMVMKFGCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-15-7-13-19(14-8-15)24-20(16-9-11-18(12-10-16)22(25)26)23-27-21(24)17-5-3-2-4-6-17/h2-14,21H,1H3,(H,25,26).
What are the key properties of 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 358.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 101241650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).