4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C23H17Cl2F3N2O3 — CID 73387702

IUPAC4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(Cl)c23)CC1
InChIInChI=1S/C23H17Cl2F3N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)
InChIKeyOYBATLGLEZTBDT-UHFFFAOYSA-N
MW497.30 g/mol
LogP6.71
Rot. Bonds3

About 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 73387702) has the molecular formula C23H17Cl2F3N2O3 and a molecular weight of 497.30 g/mol. Its IUPAC name is 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID73387702
Molecular FormulaC23H17Cl2F3N2O3
Molecular Weight497.30 g/mol
Exact Mass496.06
IUPAC Name4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(Cl)c23)CC1
InChIInChI=1S/C23H17Cl2F3N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)
InChIKeyOYBATLGLEZTBDT-UHFFFAOYSA-N
XLogP6.71
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 73387702) is 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(Cl)c23)CC1.
What is the InChIKey of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is OYBATLGLEZTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33).
What are the key properties of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 497.30 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73387702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).