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

C22H18ClFN2O3 — CID 73387704

IUPAC4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2c(F)cccc21
InChIInChI=1S/C22H18ClFN2O3/c1-12-4-2-5-15(23)18(12)21(27)26-17-7-3-6-16(24)19(17)20(25-26)13-8-10-14(11-9-13)22(28)29/h2-8,14H,9-11H2,1H3,(H,28,29)
InChIKeyFTKZZUUQKBDHIQ-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.09
Rot. Bonds3

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

4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 73387704) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID73387704
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2c(F)cccc21
InChIInChI=1S/C22H18ClFN2O3/c1-12-4-2-5-15(23)18(12)21(27)26-17-7-3-6-16(24)19(17)20(25-26)13-8-10-14(11-9-13)22(28)29/h2-8,14H,9-11H2,1H3,(H,28,29)
InChIKeyFTKZZUUQKBDHIQ-UHFFFAOYSA-N
XLogP5.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73293971
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
2-Amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155530281
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
3-[1-[(2-Chloro-6-cyclopropylphenyl)methyl]-3-methylindazol-6-yl]propanoic acid
CID 68184469
US10196354, Example 9A
CID 68350545

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 73387704) is 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2c(F)cccc21.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FTKZZUUQKBDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-12-4-2-5-15(23)18(12)21(27)26-17-7-3-6-16(24)19(17)20(25-26)13-8-10-14(11-9-13)22(28)29/h2-8,14H,9-11H2,1H3,(H,28,29).
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 412.85 g/mol, XLogP of 5.09, 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]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73387704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).