4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C23H20ClFN2O3 — CID 118215968

IUPAC4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C)(C(=O)O)CC2)c2c(F)cccc21
InChIInChI=1S/C23H20ClFN2O3/c1-13-5-3-6-15(24)18(13)21(28)27-17-8-4-7-16(25)19(17)20(26-27)14-9-11-23(2,12-10-14)22(29)30/h3-9H,10-12H2,1-2H3,(H,29,30)
InChIKeyYFWKQBBREDEXOC-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.48
Rot. Bonds3

About 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 118215968) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID118215968
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C)(C(=O)O)CC2)c2c(F)cccc21
InChIInChI=1S/C23H20ClFN2O3/c1-13-5-3-6-15(24)18(13)21(28)27-17-8-4-7-16(25)19(17)20(26-27)14-9-11-23(2,12-10-14)22(29)30/h3-9H,10-12H2,1-2H3,(H,29,30)
InChIKeyYFWKQBBREDEXOC-UHFFFAOYSA-N
XLogP5.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 118215968) is 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C)(C(=O)O)CC2)c2c(F)cccc21.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YFWKQBBREDEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c1-13-5-3-6-15(24)18(13)21(28)27-17-8-4-7-16(25)19(17)20(26-27)14-9-11-23(2,12-10-14)22(29)30/h3-9H,10-12H2,1-2H3,(H,29,30).
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 426.88 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118215968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).