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

C30H29ClF2N2O3 — CID 67131040

IUPACethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIInChI=1S/C30H29ClF2N2O3/c1-2-37-30(36)21-10-8-19(9-11-21)18-38-29(20-6-4-3-5-7-20)28-24-16-25(32)26(33)17-27(24)34-35(28)23-14-12-22(31)13-15-23/h8-17,20,29H,2-7,18H2,1H3
InChIKeyLCGSYQPCIGORNM-UHFFFAOYSA-N
MW539.02 g/mol
LogP7.97
Rot. Bonds8

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

ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate (PubChem CID 67131040) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 g/mol. Its IUPAC name is ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate
PubChem CID67131040
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Nameethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIInChI=1S/C30H29ClF2N2O3/c1-2-37-30(36)21-10-8-19(9-11-21)18-38-29(20-6-4-3-5-7-20)28-24-16-25(32)26(33)17-27(24)34-35(28)23-14-12-22(31)13-15-23/h8-17,20,29H,2-7,18H2,1H3
InChIKeyLCGSYQPCIGORNM-UHFFFAOYSA-N
XLogP7.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate?
The IUPAC name of ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate (CID 67131040) is ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate is CCOC(=O)c1ccc(COC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate?
The InChIKey is LCGSYQPCIGORNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-2-37-30(36)21-10-8-19(9-11-21)18-38-29(20-6-4-3-5-7-20)28-24-16-25(32)26(33)17-27(24)34-35(28)23-14-12-22(31)13-15-23/h8-17,20,29H,2-7,18H2,1H3.
What are the key properties of ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate?
ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate has a molecular weight of 539.02 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoate is sourced from PubChem (CID 67131040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).