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

C28H23Cl2N3O4 — CID 67528696

IUPAC6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)noc2c1
InChIInChI=1S/C28H23Cl2N3O4/c1-15(2)21-13-31-33(27-22(29)5-4-6-23(27)30)24(21)14-36-18-8-10-19(16(3)11-18)17-7-9-20-25(12-17)37-32-26(20)28(34)35/h4-13,15H,14H2,1-3H3,(H,34,35)
InChIKeyGQDTYTDJJSTPDU-UHFFFAOYSA-N
MW536.42 g/mol
LogP7.70
Rot. Bonds7

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

6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid (PubChem CID 67528696) has the molecular formula C28H23Cl2N3O4 and a molecular weight of 536.42 g/mol. Its IUPAC name is 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid
PubChem CID67528696
Molecular FormulaC28H23Cl2N3O4
Molecular Weight536.42 g/mol
Exact Mass535.11
IUPAC Name6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)noc2c1
InChIInChI=1S/C28H23Cl2N3O4/c1-15(2)21-13-31-33(27-22(29)5-4-6-23(27)30)24(21)14-36-18-8-10-19(16(3)11-18)17-7-9-20-25(12-17)37-32-26(20)28(34)35/h4-13,15H,14H2,1-3H3,(H,34,35)
InChIKeyGQDTYTDJJSTPDU-UHFFFAOYSA-N
XLogP7.70
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid (CID 67528696) is 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)noc2c1.
What is the InChIKey of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid?
The InChIKey is GQDTYTDJJSTPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O4/c1-15(2)21-13-31-33(27-22(29)5-4-6-23(27)30)24(21)14-36-18-8-10-19(16(3)11-18)17-7-9-20-25(12-17)37-32-26(20)28(34)35/h4-13,15H,14H2,1-3H3,(H,34,35).
What are the key properties of 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid?
6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 536.42 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 67528696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).