6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid

C30H26Cl2N2O4 — CID 57443368

IUPAC6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)c(C)oc2c1
InChIInChI=1S/C30H26Cl2N2O4/c1-16(2)23-14-33-34(29-24(31)6-5-7-25(29)32)26(23)15-37-20-9-11-21(17(3)12-20)19-8-10-22-27(13-19)38-18(4)28(22)30(35)36/h5-14,16H,15H2,1-4H3,(H,35,36)
InChIKeyOWCATXBMUJUUTF-UHFFFAOYSA-N
MW549.45 g/mol
LogP8.61
Rot. Bonds7

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

6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 57443368) has the molecular formula C30H26Cl2N2O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID57443368
Molecular FormulaC30H26Cl2N2O4
Molecular Weight549.45 g/mol
Exact Mass548.13
IUPAC Name6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)c(C)oc2c1
InChIInChI=1S/C30H26Cl2N2O4/c1-16(2)23-14-33-34(29-24(31)6-5-7-25(29)32)26(23)15-37-20-9-11-21(17(3)12-20)19-8-10-22-27(13-19)38-18(4)28(22)30(35)36/h5-14,16H,15H2,1-4H3,(H,35,36)
InChIKeyOWCATXBMUJUUTF-UHFFFAOYSA-N
XLogP8.61
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
US10183917, Example 17
CID 122491801
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-3-(trifluoromethyl)benzoic acid
CID 67527974
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
CID 67528071
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
CID 67528855
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid
CID 67529182
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid
CID 24779939
2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24780081
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24780221
5-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
CID 24780510
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-5-methylbenzoic acid
CID 24780646

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid (CID 57443368) is 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)c(C)oc2c1.
What is the InChIKey of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is OWCATXBMUJUUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4/c1-16(2)23-14-33-34(29-24(31)6-5-7-25(29)32)26(23)15-37-20-9-11-21(17(3)12-20)19-8-10-22-27(13-19)38-18(4)28(22)30(35)36/h5-14,16H,15H2,1-4H3,(H,35,36).
What are the key properties of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 549.45 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 57443368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).