4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid

C28H21Cl2NO4S — CID 68726090

IUPAC4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3ccc(C(=O)O)cc3)cc2c1
InChIInChI=1S/C28H21Cl2NO4S/c1-2-4-23-20(27(31-35-23)26-21(29)5-3-6-22(26)30)15-34-19-11-12-24-18(13-19)14-25(36-24)16-7-9-17(10-8-16)28(32)33/h3,5-14H,2,4,15H2,1H3,(H,32,33)
InChIKeyCODQTUNCDRXWGB-UHFFFAOYSA-N
MW538.45 g/mol
LogP8.76
Rot. Bonds8

About 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid

4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid (PubChem CID 68726090) has the molecular formula C28H21Cl2NO4S and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
PubChem CID68726090
Molecular FormulaC28H21Cl2NO4S
Molecular Weight538.45 g/mol
Exact Mass537.06
IUPAC Name4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3ccc(C(=O)O)cc3)cc2c1
InChIInChI=1S/C28H21Cl2NO4S/c1-2-4-23-20(27(31-35-23)26-21(29)5-3-6-22(26)30)15-34-19-11-12-24-18(13-19)14-25(36-24)16-7-9-17(10-8-16)28(32)33/h3,5-14H,2,4,15H2,1H3,(H,32,33)
InChIKeyCODQTUNCDRXWGB-UHFFFAOYSA-N
XLogP8.76
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68724939
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 69254656
7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-3-carboxylic acid
CID 69006052
6-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinazoline-2-carboxylic acid
CID 69008146
methyl 8-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]anilino]naphthalene-2-carboxylate
CID 68722093
methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate
CID 69010456
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 70664011
4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid
CID 171342418
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid
CID 24776361
6-[4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1H-indole-3-carboxylic acid
CID 143525142

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid (CID 68726090) is 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid is CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3ccc(C(=O)O)cc3)cc2c1.
What is the InChIKey of 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
The InChIKey is CODQTUNCDRXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO4S/c1-2-4-23-20(27(31-35-23)26-21(29)5-3-6-22(26)30)15-34-19-11-12-24-18(13-19)14-25(36-24)16-7-9-17(10-8-16)28(32)33/h3,5-14H,2,4,15H2,1H3,(H,32,33).
What are the key properties of 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid has a molecular weight of 538.45 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid is sourced from PubChem (CID 68726090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).