4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid

C27H22Cl2F2N2O3 — CID 67528855

IUPAC4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C27H22Cl2F2N2O3/c1-14(2)19-12-32-33(26-20(28)5-4-6-21(26)29)24(19)13-36-17-7-8-18(15(3)9-17)16-10-22(30)25(27(34)35)23(31)11-16/h4-12,14H,13H2,1-3H3,(H,34,35)
InChIKeyGRNWTHRRHVUSLT-UHFFFAOYSA-N
MW531.39 g/mol
LogP7.83
Rot. Bonds7

About 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid

4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid (PubChem CID 67528855) has the molecular formula C27H22Cl2F2N2O3 and a molecular weight of 531.39 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
PubChem CID67528855
Molecular FormulaC27H22Cl2F2N2O3
Molecular Weight531.39 g/mol
Exact Mass530.10
IUPAC Name4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C27H22Cl2F2N2O3/c1-14(2)19-12-32-33(26-20(28)5-4-6-21(26)29)24(19)13-36-17-7-8-18(15(3)9-17)16-10-22(30)25(27(34)35)23(31)11-16/h4-12,14H,13H2,1-3H3,(H,34,35)
InChIKeyGRNWTHRRHVUSLT-UHFFFAOYSA-N
XLogP7.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
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
3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
CID 171344037
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
3-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-fluorobenzoic acid
CID 24779940
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-4-fluorobenzoic acid
CID 24780079
3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 45381664
methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
CID 57443362
3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57443370
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-5-fluorobenzoic acid
CID 59240024

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid (CID 67528855) is 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid?
The InChIKey is GRNWTHRRHVUSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F2N2O3/c1-14(2)19-12-32-33(26-20(28)5-4-6-21(26)29)24(19)13-36-17-7-8-18(15(3)9-17)16-10-22(30)25(27(34)35)23(31)11-16/h4-12,14H,13H2,1-3H3,(H,34,35).
What are the key properties of 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid?
4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid has a molecular weight of 531.39 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 67528855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).