4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid

C29H27ClF2N2O3 — CID 45111060

IUPAC4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C29H27ClF2N2O3/c1-16-12-19(29(35)36)13-17(2)27(16)37-28(18-6-4-3-5-7-18)26-22-14-23(31)24(32)15-25(22)33-34(26)21-10-8-20(30)9-11-21/h8-15,18,28H,3-7H2,1-2H3,(H,35,36)
InChIKeyXVUMVBSKGXCTGC-UHFFFAOYSA-N
MW525.00 g/mol
LogP7.97
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid

4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid (PubChem CID 45111060) has the molecular formula C29H27ClF2N2O3 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid
PubChem CID45111060
Molecular FormulaC29H27ClF2N2O3
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C29H27ClF2N2O3/c1-16-12-19(29(35)36)13-17(2)27(16)37-28(18-6-4-3-5-7-18)26-22-14-23(31)24(32)15-25(22)33-34(26)21-10-8-20(30)9-11-21/h8-15,18,28H,3-7H2,1-2H3,(H,35,36)
InChIKeyXVUMVBSKGXCTGC-UHFFFAOYSA-N
XLogP7.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid (CID 45111060) is 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OC(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is XVUMVBSKGXCTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N2O3/c1-16-12-19(29(35)36)13-17(2)27(16)37-28(18-6-4-3-5-7-18)26-22-14-23(31)24(32)15-25(22)33-34(26)21-10-8-20(30)9-11-21/h8-15,18,28H,3-7H2,1-2H3,(H,35,36).
What are the key properties of 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid?
4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 525.00 g/mol, XLogP of 7.97, 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]-cyclohexylmethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 45111060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).