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

C29H23Cl2NO4S — CID 58088361

IUPAC2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1-c1cc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C29H23Cl2NO4S/c1-15(2)28-21(27(32-36-28)26-22(30)5-4-6-23(26)31)14-35-19-9-10-20(16(3)11-19)25-12-17-7-8-18(29(33)34)13-24(17)37-25/h4-13,15H,14H2,1-3H3,(H,33,34)
InChIKeyKJPIHBHZHSYPEX-UHFFFAOYSA-N
MW552.48 g/mol
LogP9.24
Rot. Bonds7

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

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid (PubChem CID 58088361) has the molecular formula C29H23Cl2NO4S and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
PubChem CID58088361
Molecular FormulaC29H23Cl2NO4S
Molecular Weight552.48 g/mol
Exact Mass551.07
IUPAC Name2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1-c1cc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C29H23Cl2NO4S/c1-15(2)28-21(27(32-36-28)26-22(30)5-4-6-23(26)31)14-35-19-9-10-20(16(3)11-19)25-12-17-7-8-18(29(33)34)13-24(17)37-25/h4-13,15H,14H2,1-3H3,(H,33,34)
InChIKeyKJPIHBHZHSYPEX-UHFFFAOYSA-N
XLogP9.24
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 10554022
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
3-[6-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68724939
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
3-[(Z)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 93473773
2-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindol-3-yl]acetic acid
CID 24752300
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenoxy]methyl]benzoate
CID 58755325
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
4-[5-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]-1-benzothiophen-2-yl]benzoic acid
CID 68726090
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid
CID 70683808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 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) is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1-c1cc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid?
The InChIKey is KJPIHBHZHSYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO4S/c1-15(2)28-21(27(32-36-28)26-22(30)5-4-6-23(26)31)14-35-19-9-10-20(16(3)11-19)25-12-17-7-8-18(29(33)34)13-24(17)37-25/h4-13,15H,14H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid?
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid has a molecular weight of 552.48 g/mol, XLogP of 9.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 58088361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).