methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate

C17H14N2O4 — CID 136970114

IUPACmethyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c[nH]nc3c2C=O)cc1
InChIInChI=1S/C17H14N2O4/c1-22-17(21)12-4-2-11(3-5-12)10-23-15-7-6-13-8-18-19-16(13)14(15)9-20/h2-9H,10H2,1H3,(H,18,19)
InChIKeyGWJDDCYVRIFBMK-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate

methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate (PubChem CID 136970114) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate
PubChem CID136970114
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c[nH]nc3c2C=O)cc1
InChIInChI=1S/C17H14N2O4/c1-22-17(21)12-4-2-11(3-5-12)10-23-15-7-6-13-8-18-19-16(13)14(15)9-20/h2-9H,10H2,1H3,(H,18,19)
InChIKeyGWJDDCYVRIFBMK-UHFFFAOYSA-N
XLogP2.74
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate (CID 136970114) is methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c[nH]nc3c2C=O)cc1.
What is the InChIKey of methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate?
The InChIKey is GWJDDCYVRIFBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-17(21)12-4-2-11(3-5-12)10-23-15-7-6-13-8-18-19-16(13)14(15)9-20/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate?
methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate is sourced from PubChem (CID 136970114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).