methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate

C29H29ClN2O3 — CID 45110645

IUPACmethyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(C(OCC2CCCCC2)c2c3ccccc3nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H29ClN2O3/c1-34-29(33)22-13-11-21(12-14-22)28(35-19-20-7-3-2-4-8-20)27-25-9-5-6-10-26(25)31-32(27)24-17-15-23(30)16-18-24/h5-6,9-18,20,28H,2-4,7-8,19H2,1H3
InChIKeyYIBANBHEGPVZCX-UHFFFAOYSA-N
MW489.02 g/mol
LogP7.15
Rot. Bonds7

About methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate

methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate (PubChem CID 45110645) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate
PubChem CID45110645
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Namemethyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(C(OCC2CCCCC2)c2c3ccccc3nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H29ClN2O3/c1-34-29(33)22-13-11-21(12-14-22)28(35-19-20-7-3-2-4-8-20)27-25-9-5-6-10-26(25)31-32(27)24-17-15-23(30)16-18-24/h5-6,9-18,20,28H,2-4,7-8,19H2,1H3
InChIKeyYIBANBHEGPVZCX-UHFFFAOYSA-N
XLogP7.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate (CID 45110645) is methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate is COC(=O)c1ccc(C(OCC2CCCCC2)c2c3ccccc3nn2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate?
The InChIKey is YIBANBHEGPVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-34-29(33)22-13-11-21(12-14-22)28(35-19-20-7-3-2-4-8-20)27-25-9-5-6-10-26(25)31-32(27)24-17-15-23(30)16-18-24/h5-6,9-18,20,28H,2-4,7-8,19H2,1H3.
What are the key properties of methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate?
methyl 4-[[2-(4-chlorophenyl)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate has a molecular weight of 489.02 g/mol, XLogP of 7.15, 7 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)indazol-3-yl]-(cyclohexylmethoxy)methyl]benzoate is sourced from PubChem (CID 45110645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).