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

C28H21Cl2NO4S — CID 25113666

IUPAC3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-9-10-23-18(12-19)13-24(36-23)16-5-3-6-17(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeySBZHDIQQBIXXRZ-UHFFFAOYSA-N
MW538.45 g/mol
LogP8.93
Rot. Bonds7

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

3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid (PubChem CID 25113666) has the molecular formula C28H21Cl2NO4S and a molecular weight of 538.45 g/mol. Its IUPAC name is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
PubChem CID25113666
Molecular FormulaC28H21Cl2NO4S
Molecular Weight538.45 g/mol
Exact Mass537.06
IUPAC Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-9-10-23-18(12-19)13-24(36-23)16-5-3-6-17(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeySBZHDIQQBIXXRZ-UHFFFAOYSA-N
XLogP8.93
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2-Oxazol-4-Yl]methoxy}phenyl)-1-Benzothiophene-3-Carboxylic Acid
CID 25132043
3-(6-{[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
CID 25166350
5-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-benzothiophene-2-carboxylic acid
CID 25132044
4-{[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]thio}-1-benzothiophene-2-carboxylic acid
CID 25132749
4-[6-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1-benzothien-2-yl]benzoic acid
CID 25165362
4-[5-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1-benzothien-2-yl]benzoic acid
CID 25165571
3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-vinyl)-benzoic acid
CID 10554022
3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-2,6-dimethyl-phenyl}-vinyl)-benzoic acid
CID 10649304
3-(2-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxazol-4-ylmethoxy]-2,6-dimethyl-phenyl}-vinyl)-benzoic acid
CID 10744903
3-(2-Chloro-4-((3-((2,6-dichlorophenylthio)methyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid
CID 44574262
3-(2-Chloro-4-((3-((2,6-dichlorophenylsulfinyl)methyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid
CID 44574263
3-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoic acid
CID 150824883

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid (CID 25113666) is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2sc(-c3cccc(C(=O)O)c3)cc2c1.
What is the InChIKey of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
The InChIKey is SBZHDIQQBIXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-9-10-23-18(12-19)13-24(36-23)16-5-3-6-17(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33).
What are the key properties of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid?
3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid has a molecular weight of 538.45 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid is sourced from PubChem (CID 25113666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).