5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid

C28H21Cl2NO4S — CID 25132044

IUPAC5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyCSSPSSIDPFLEGN-UHFFFAOYSA-N
MW538.45 g/mol
LogP8.93
Rot. Bonds7

About 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid

5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 25132044) has the molecular formula C28H21Cl2NO4S and a molecular weight of 538.45 g/mol. Its IUPAC name is 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
PubChem CID25132044
Molecular FormulaC28H21Cl2NO4S
Molecular Weight538.45 g/mol
Exact Mass537.06
IUPAC Name5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyCSSPSSIDPFLEGN-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

GW-4064
CID 9893571
Gsk-8062
CID 16214849
6-(4-{[3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl]methoxy}phenyl)-2-naphthoic acid
CID 24739170
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-naphthalenecarboxylic acid
CID 24739171
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
3-[(E)-2-[2-chloro-4-[[3-(2-chloro-4-methylsulfonylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 44143574
7-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-naphthalenecarboxylic acid
CID 24739173
2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11188766
2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)-5-methylbenzo[b]thiophen-3-yl)acetic acid
CID 22504843
3-[5-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1-benzothien-2-yl]benzoic acid
CID 25113666
5-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-1-benzofuran-2-carboxylic acid
CID 25131696

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid (CID 25132044) is 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is CSSPSSIDPFLEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)4-3-5-22(25)30)14-34-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(36-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33).
What are the key properties of 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid?
5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic 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 5-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 25132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).