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

C27H23Cl2FN2O3 — CID 67528071

IUPAC4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H23Cl2FN2O3/c1-15(2)21-13-31-32(26-22(28)5-4-6-23(26)29)25(21)14-35-18-8-10-19(16(3)11-18)17-7-9-20(27(33)34)24(30)12-17/h4-13,15H,14H2,1-3H3,(H,33,34)
InChIKeyCSJZFHWDUMLGAJ-UHFFFAOYSA-N
MW513.40 g/mol
LogP7.69
Rot. Bonds7

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

4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid (PubChem CID 67528071) has the molecular formula C27H23Cl2FN2O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
PubChem CID67528071
Molecular FormulaC27H23Cl2FN2O3
Molecular Weight513.40 g/mol
Exact Mass512.11
IUPAC Name4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H23Cl2FN2O3/c1-15(2)21-13-31-32(26-22(28)5-4-6-23(26)29)25(21)14-35-18-8-10-19(16(3)11-18)17-7-9-20(27(33)34)24(30)12-17/h4-13,15H,14H2,1-3H3,(H,33,34)
InChIKeyCSJZFHWDUMLGAJ-UHFFFAOYSA-N
XLogP7.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2-methylphenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid (CID 67528071) is 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc(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-fluorobenzoic acid?
The InChIKey is CSJZFHWDUMLGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN2O3/c1-15(2)21-13-31-32(26-22(28)5-4-6-23(26)29)25(21)14-35-18-8-10-19(16(3)11-18)17-7-9-20(27(33)34)24(30)12-17/h4-13,15H,14H2,1-3H3,(H,33,34).
What are the key properties of 4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid?
4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid has a molecular weight of 513.40 g/mol, XLogP of 7.69, 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-fluorobenzoic acid is sourced from PubChem (CID 67528071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).