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

C30H31Cl2N3O3 — CID 24780647

IUPAC2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1C(=O)O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C30H31Cl2N3O3/c1-5-34(17-21-9-6-7-10-23(21)30(36)37)27-14-13-22(15-20(27)4)38-18-28-24(19(2)3)16-33-35(28)29-25(31)11-8-12-26(29)32/h6-16,19H,5,17-18H2,1-4H3,(H,36,37)
InChIKeyUOXNATRZGUXXAH-UHFFFAOYSA-N
MW552.50 g/mol
LogP7.91
Rot. Bonds10

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

2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid (PubChem CID 24780647) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid
PubChem CID24780647
Molecular FormulaC30H31Cl2N3O3
Molecular Weight552.50 g/mol
Exact Mass551.17
IUPAC Name2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1C(=O)O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C30H31Cl2N3O3/c1-5-34(17-21-9-6-7-10-23(21)30(36)37)27-14-13-22(15-20(27)4)38-18-28-24(19(2)3)16-33-35(28)29-25(31)11-8-12-26(29)32/h6-16,19H,5,17-18H2,1-4H3,(H,36,37)
InChIKeyUOXNATRZGUXXAH-UHFFFAOYSA-N
XLogP7.91
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid?
The IUPAC name of 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid (CID 24780647) is 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid is CCN(Cc1ccccc1C(=O)O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid?
The InChIKey is UOXNATRZGUXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-5-34(17-21-9-6-7-10-23(21)30(36)37)27-14-13-22(15-20(27)4)38-18-28-24(19(2)3)16-33-35(28)29-25(31)11-8-12-26(29)32/h6-16,19H,5,17-18H2,1-4H3,(H,36,37).
What are the key properties of 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid?
2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid has a molecular weight of 552.50 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N-ethyl-2-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 24780647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).