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

C30H29ClF2N2O3 — CID 67131002

IUPACethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(C(OC)(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIInChI=1S/C30H29ClF2N2O3/c1-3-38-29(36)19-9-11-21(12-10-19)30(37-2,20-7-5-4-6-8-20)28-24-17-25(32)26(33)18-27(24)34-35(28)23-15-13-22(31)14-16-23/h9-18,20H,3-8H2,1-2H3
InChIKeyDPSMDDHNNGGDOI-UHFFFAOYSA-N
MW539.02 g/mol
LogP7.60
Rot. Bonds7

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

ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate (PubChem CID 67131002) 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]-cyclohexyl-methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate
PubChem CID67131002
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(C(OC)(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIInChI=1S/C30H29ClF2N2O3/c1-3-38-29(36)19-9-11-21(12-10-19)30(37-2,20-7-5-4-6-8-20)28-24-17-25(32)26(33)18-27(24)34-35(28)23-15-13-22(31)14-16-23/h9-18,20H,3-8H2,1-2H3
InChIKeyDPSMDDHNNGGDOI-UHFFFAOYSA-N
XLogP7.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.60
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]-cyclohexyl-methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate (CID 67131002) is ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate is CCOC(=O)c1ccc(C(OC)(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]-cyclohexyl-methoxymethyl]benzoate?
The InChIKey is DPSMDDHNNGGDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-3-38-29(36)19-9-11-21(12-10-19)30(37-2,20-7-5-4-6-8-20)28-24-17-25(32)26(33)18-27(24)34-35(28)23-15-13-22(31)14-16-23/h9-18,20H,3-8H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate?
ethyl 4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexyl-methoxymethyl]benzoate has a molecular weight of 539.02 g/mol, XLogP of 7.60, 7 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]-cyclohexyl-methoxymethyl]benzoate is sourced from PubChem (CID 67131002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).