methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

C31H37ClN2O3 — CID 45111214

IUPACmethyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(C)c1
InChIInChI=1S/C31H37ClN2O3/c1-20-17-23(31(35)36-3)18-21(2)30(20)37-19-27(22-9-5-4-6-10-22)29-26-11-7-8-12-28(26)33-34(29)25-15-13-24(32)14-16-25/h13-18,22,27H,4-12,19H2,1-3H3
InChIKeyGSWZKBHONMGZIG-UHFFFAOYSA-N
MW521.10 g/mol
LogP7.55
Rot. Bonds7

About methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (PubChem CID 45111214) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
PubChem CID45111214
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Namemethyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(C)c1
InChIInChI=1S/C31H37ClN2O3/c1-20-17-23(31(35)36-3)18-21(2)30(20)37-19-27(22-9-5-4-6-10-22)29-26-11-7-8-12-28(26)33-34(29)25-15-13-24(32)14-16-25/h13-18,22,27H,4-12,19H2,1-3H3
InChIKeyGSWZKBHONMGZIG-UHFFFAOYSA-N
XLogP7.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-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)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (CID 45111214) is methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The InChIKey is GSWZKBHONMGZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-20-17-23(31(35)36-3)18-21(2)30(20)37-19-27(22-9-5-4-6-10-22)29-26-11-7-8-12-28(26)33-34(29)25-15-13-24(32)14-16-25/h13-18,22,27H,4-12,19H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
methyl 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate has a molecular weight of 521.10 g/mol, XLogP of 7.55, 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)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 45111214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).