methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

C31H31ClF2N2O3 — CID 67131136

IUPACmethyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(C)c1
InChIInChI=1S/C31H31ClF2N2O3/c1-18-13-21(31(37)38-3)14-19(2)30(18)39-17-25(20-7-5-4-6-8-20)29-24-15-26(33)27(34)16-28(24)35-36(29)23-11-9-22(32)10-12-23/h9-16,20,25H,4-8,17H2,1-3H3
InChIKeyFLJGKUWGVODKPG-UHFFFAOYSA-N
MW553.05 g/mol
LogP8.10
Rot. Bonds7

About methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (PubChem CID 67131136) has the molecular formula C31H31ClF2N2O3 and a molecular weight of 553.05 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
PubChem CID67131136
Molecular FormulaC31H31ClF2N2O3
Molecular Weight553.05 g/mol
Exact Mass552.20
IUPAC Namemethyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(C)c1
InChIInChI=1S/C31H31ClF2N2O3/c1-18-13-21(31(37)38-3)14-19(2)30(18)39-17-25(20-7-5-4-6-8-20)29-24-15-26(33)27(34)16-28(24)35-36(29)23-11-9-22(32)10-12-23/h9-16,20,25H,4-8,17H2,1-3H3
InChIKeyFLJGKUWGVODKPG-UHFFFAOYSA-N
XLogP8.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (CID 67131136) is methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OCC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The InChIKey is FLJGKUWGVODKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N2O3/c1-18-13-21(31(37)38-3)14-19(2)30(18)39-17-25(20-7-5-4-6-8-20)29-24-15-26(33)27(34)16-28(24)35-36(29)23-11-9-22(32)10-12-23/h9-16,20,25H,4-8,17H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate has a molecular weight of 553.05 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 67131136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).