4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid

C29H28Cl2FN3O3 — CID 67528871

IUPAC4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C29H28Cl2FN3O3/c1-17(2)22-14-33-35(28-23(30)6-5-7-24(28)31)27(22)16-38-21-10-11-26(18(3)12-21)34(4)15-20-9-8-19(29(36)37)13-25(20)32/h5-14,17H,15-16H2,1-4H3,(H,36,37)
InChIKeyFWAJUPNDWMOQKN-UHFFFAOYSA-N
MW556.47 g/mol
LogP7.66
Rot. Bonds9

About 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid

4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid (PubChem CID 67528871) has the molecular formula C29H28Cl2FN3O3 and a molecular weight of 556.47 g/mol. Its IUPAC name is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid
PubChem CID67528871
Molecular FormulaC29H28Cl2FN3O3
Molecular Weight556.47 g/mol
Exact Mass555.15
IUPAC Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C29H28Cl2FN3O3/c1-17(2)22-14-33-35(28-23(30)6-5-7-24(28)31)27(22)16-38-21-10-11-26(18(3)12-21)34(4)15-20-9-8-19(29(36)37)13-25(20)32/h5-14,17H,15-16H2,1-4H3,(H,36,37)
InChIKeyFWAJUPNDWMOQKN-UHFFFAOYSA-N
XLogP7.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 57.66
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 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid (CID 67528871) is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid?
The InChIKey is FWAJUPNDWMOQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O3/c1-17(2)22-14-33-35(28-23(30)6-5-7-24(28)31)27(22)16-38-21-10-11-26(18(3)12-21)34(4)15-20-9-8-19(29(36)37)13-25(20)32/h5-14,17H,15-16H2,1-4H3,(H,36,37).
What are the key properties of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid?
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid has a molecular weight of 556.47 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N,2-dimethylanilino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 67528871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).