2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid

C33H37Cl2N3O4 — CID 24780081

IUPAC2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
SMILESCCCCOc1ccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc1C(=O)O
InChIInChI=1S/C33H37Cl2N3O4/c1-6-7-15-41-31-14-11-23(17-25(31)33(39)40)19-37(5)29-13-12-24(16-22(29)4)42-20-30-26(21(2)3)18-36-38(30)32-27(34)9-8-10-28(32)35/h8-14,16-18,21H,6-7,15,19-20H2,1-5H3,(H,39,40)
InChIKeyFZXSJMZVSAPXFE-UHFFFAOYSA-N
MW610.58 g/mol
LogP8.70
Rot. Bonds13

About 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid

2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid (PubChem CID 24780081) has the molecular formula C33H37Cl2N3O4 and a molecular weight of 610.58 g/mol. Its IUPAC name is 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
PubChem CID24780081
Molecular FormulaC33H37Cl2N3O4
Molecular Weight610.58 g/mol
Exact Mass609.22
IUPAC Name2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
SMILESCCCCOc1ccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc1C(=O)O
InChIInChI=1S/C33H37Cl2N3O4/c1-6-7-15-41-31-14-11-23(17-25(31)33(39)40)19-37(5)29-13-12-24(16-22(29)4)42-20-30-26(21(2)3)18-36-38(30)32-27(34)9-8-10-28(32)35/h8-14,16-18,21H,6-7,15,19-20H2,1-5H3,(H,39,40)
InChIKeyFZXSJMZVSAPXFE-UHFFFAOYSA-N
XLogP8.70
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780223
4-[({4-[4-Cyclopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-methyl-amino)-methyl]-2-isopropoxy-benzoic Acid
CID 57931277
4-[({4-[4-Cyclopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-methyl-amino)-methyl]-2-methoxy-benzoic Acid
CID 57931286
3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 67527579
4-[[2-chloro-N-methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
CID 67527712

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The IUPAC name of 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid (CID 24780081) is 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid.
What is the SMILES notation for 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The canonical SMILES for 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid is CCCCOc1ccc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)cc1C(=O)O.
What is the InChIKey of 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The InChIKey is FZXSJMZVSAPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O4/c1-6-7-15-41-31-14-11-23(17-25(31)33(39)40)19-37(5)29-13-12-24(16-22(29)4)42-20-30-26(21(2)3)18-36-38(30)32-27(34)9-8-10-28(32)35/h8-14,16-18,21H,6-7,15,19-20H2,1-5H3,(H,39,40).
What are the key properties of 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid has a molecular weight of 610.58 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid is sourced from PubChem (CID 24780081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).