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

C30H29ClF2N2O3 — CID 45111059

IUPACmethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H29ClF2N2O3/c1-17-13-20(30(36)37-3)14-18(2)28(17)38-29(19-7-5-4-6-8-19)27-23-15-24(32)25(33)16-26(23)34-35(27)22-11-9-21(31)10-12-22/h9-16,19,29H,4-8H2,1-3H3
InChIKeyLGRLLBFNVMFIBK-UHFFFAOYSA-N
MW539.02 g/mol
LogP8.06
Rot. Bonds6

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

methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate (PubChem CID 45111059) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 g/mol. Its IUPAC name is methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate
PubChem CID45111059
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Namemethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H29ClF2N2O3/c1-17-13-20(30(36)37-3)14-18(2)28(17)38-29(19-7-5-4-6-8-19)27-23-15-24(32)25(33)16-26(23)34-35(27)22-11-9-21(31)10-12-22/h9-16,19,29H,4-8H2,1-3H3
InChIKeyLGRLLBFNVMFIBK-UHFFFAOYSA-N
XLogP8.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid
CID 45111060
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3-fluoro-benzonitrile
CID 45111210
[rac]-4-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid
CID 45111367
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 45381492
Benzyl 4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 57458205
Ethyl 4-({[1-(2-chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-5-yl]methyl}oxy)benzoate
CID 57458221
Methyl 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240287
Methyl 3-[4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240329
4-[[[2-(4-Chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid
CID 59253136
3-[3-(2-(4-chloro-2-fluorobenzyl)-7-(trifluoromethyl)-2H-indazol-3-yl)-phenoxymethyl]-benzoic acid methyl ester
CID 67021354
[rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-cyclohexyl-methoxymethyl}-benzoic acid ethyl ester
CID 67131002
Ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate
CID 67131040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate (CID 45111059) is methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate?
The InChIKey is LGRLLBFNVMFIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-17-13-20(30(36)37-3)14-18(2)28(17)38-29(19-7-5-4-6-8-19)27-23-15-24(32)25(33)16-26(23)34-35(27)22-11-9-21(31)10-12-22/h9-16,19,29H,4-8H2,1-3H3.
What are the key properties of methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate?
methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate has a molecular weight of 539.02 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 45111059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).