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

C31H32Cl2N2O4 — CID 67529062

IUPAC2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C31H32Cl2N2O4/c1-18(2)25-15-34-35(30-26(32)7-6-8-27(30)33)28(25)17-38-22-10-12-23(20(4)14-22)21(5)16-39-29-13-19(3)9-11-24(29)31(36)37/h6-15,18,21H,16-17H2,1-5H3,(H,36,37)
InChIKeyBYQRAWIHUQOCRL-UHFFFAOYSA-N
MW567.51 g/mol
LogP8.38
Rot. Bonds10

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

2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid (PubChem CID 67529062) has the molecular formula C31H32Cl2N2O4 and a molecular weight of 567.51 g/mol. Its IUPAC name is 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
PubChem CID67529062
Molecular FormulaC31H32Cl2N2O4
Molecular Weight567.51 g/mol
Exact Mass566.17
IUPAC Name2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C31H32Cl2N2O4/c1-18(2)25-15-34-35(30-26(32)7-6-8-27(30)33)28(25)17-38-22-10-12-23(20(4)14-22)21(5)16-39-29-13-19(3)9-11-24(29)31(36)37/h6-15,18,21H,16-17H2,1-5H3,(H,36,37)
InChIKeyBYQRAWIHUQOCRL-UHFFFAOYSA-N
XLogP8.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid (CID 67529062) is 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCC(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1.
What is the InChIKey of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid?
The InChIKey is BYQRAWIHUQOCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O4/c1-18(2)25-15-34-35(30-26(32)7-6-8-27(30)33)28(25)17-38-22-10-12-23(20(4)14-22)21(5)16-39-29-13-19(3)9-11-24(29)31(36)37/h6-15,18,21H,16-17H2,1-5H3,(H,36,37).
What are the key properties of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid?
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid has a molecular weight of 567.51 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid is sourced from PubChem (CID 67529062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).