4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid

C28H25ClF2N2O3 — CID 67131223

IUPAC4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid
SMILESCOC(c1ccc(C(=O)O)cc1)(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H25ClF2N2O3/c1-36-28(18-5-3-2-4-6-18,19-9-7-17(8-10-19)27(34)35)26-22-15-23(30)24(31)16-25(22)32-33(26)21-13-11-20(29)12-14-21/h7-16,18H,2-6H2,1H3,(H,34,35)
InChIKeyKWEHASVNBXJLJB-UHFFFAOYSA-N
MW510.97 g/mol
LogP7.13
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid

4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid (PubChem CID 67131223) has the molecular formula C28H25ClF2N2O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid
PubChem CID67131223
Molecular FormulaC28H25ClF2N2O3
Molecular Weight510.97 g/mol
Exact Mass510.15
IUPAC Name4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid
SMILESCOC(c1ccc(C(=O)O)cc1)(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H25ClF2N2O3/c1-36-28(18-5-3-2-4-6-18,19-9-7-17(8-10-19)27(34)35)26-22-15-23(30)24(31)16-25(22)32-33(26)21-13-11-20(29)12-14-21/h7-16,18H,2-6H2,1H3,(H,34,35)
InChIKeyKWEHASVNBXJLJB-UHFFFAOYSA-N
XLogP7.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-(2-chloro-6-(1-hydroxycyclobutyl)benzyl)-4-fluoro-1H-indazol-3-yl)-3-fluorobenzoic acid
CID 73295714
1-(4-Chlorophenyl)indazole-3-carboxylic acid
CID 12312251
1-(4-Chlorophenyl)-3-(4-isobutylphenyl)-1H-pyrazole-5-carboxylic acid
CID 3790797
[Rac]-4-{2-[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-2-cyclohexyl-acetylamino}-3-fluoro-benzoic acid
CID 45111058
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid
CID 45111060
4-[[2-[2-(4-Chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid
CID 59253133
4-[[[2-(4-Chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid
CID 59253136
Methyl 3-(2,6-difluorophenyl)-1-(4-methylphenyl)-1H-indazole-6-carboxylate
CID 66661289
1-[(4-chloro-2-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 66887704
1-[(4-Chloro-2-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 66887705
Methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548
Methyl 5-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66888564

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid (CID 67131223) is 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid is COC(c1ccc(C(=O)O)cc1)(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid?
The InChIKey is KWEHASVNBXJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O3/c1-36-28(18-5-3-2-4-6-18,19-9-7-17(8-10-19)27(34)35)26-22-15-23(30)24(31)16-25(22)32-33(26)21-13-11-20(29)12-14-21/h7-16,18H,2-6H2,1H3,(H,34,35).
What are the key properties of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid?
4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid has a molecular weight of 510.97 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoic acid is sourced from PubChem (CID 67131223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).