3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid

C30H30Cl2N2O4 — CID 67528330

IUPAC3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)COc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30Cl2N2O4/c1-18(2)25-15-33-34(29-26(31)9-6-10-27(29)32)28(25)17-38-23-11-12-24(19(3)13-23)20(4)16-37-22-8-5-7-21(14-22)30(35)36/h5-15,18,20H,16-17H2,1-4H3,(H,35,36)
InChIKeyKAHJVRHPUNOGNB-UHFFFAOYSA-N
MW553.49 g/mol
LogP8.07
Rot. Bonds10

About 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid

3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid (PubChem CID 67528330) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
PubChem CID67528330
Molecular FormulaC30H30Cl2N2O4
Molecular Weight553.49 g/mol
Exact Mass552.16
IUPAC Name3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)COc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30Cl2N2O4/c1-18(2)25-15-33-34(29-26(31)9-6-10-27(29)32)28(25)17-38-23-11-12-24(19(3)13-23)20(4)16-37-22-8-5-7-21(14-22)30(35)36/h5-15,18,20H,16-17H2,1-4H3,(H,35,36)
InChIKeyKAHJVRHPUNOGNB-UHFFFAOYSA-N
XLogP8.07
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid?
The IUPAC name of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid (CID 67528330) is 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid.
What is the SMILES notation for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid?
The canonical SMILES for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(C)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid?
The InChIKey is KAHJVRHPUNOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-18(2)25-15-33-34(29-26(31)9-6-10-27(29)32)28(25)17-38-23-11-12-24(19(3)13-23)20(4)16-37-22-8-5-7-21(14-22)30(35)36/h5-15,18,20H,16-17H2,1-4H3,(H,35,36).
What are the key properties of 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid?
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid has a molecular weight of 553.49 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid is sourced from PubChem (CID 67528330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).