2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde

C18H22N2O4 — CID 86295210

IUPAC2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde
SMILESCC(C)n1nccc1C1COCC1COc1cccc(O)c1C=O
InChIInChI=1S/C18H22N2O4/c1-12(2)20-16(6-7-19-20)15-11-23-9-13(15)10-24-18-5-3-4-17(22)14(18)8-21/h3-8,12-13,15,22H,9-11H2,1-2H3
InChIKeyKDGZYCLKPOHFBQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.79
Rot. Bonds6

About 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde

2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde (PubChem CID 86295210) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde
PubChem CID86295210
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde
SMILESCC(C)n1nccc1C1COCC1COc1cccc(O)c1C=O
InChIInChI=1S/C18H22N2O4/c1-12(2)20-16(6-7-19-20)15-11-23-9-13(15)10-24-18-5-3-4-17(22)14(18)8-21/h3-8,12-13,15,22H,9-11H2,1-2H3
InChIKeyKDGZYCLKPOHFBQ-UHFFFAOYSA-N
XLogP2.79
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde (CID 86295210) is 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde is CC(C)n1nccc1C1COCC1COc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde?
The InChIKey is KDGZYCLKPOHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(2)20-16(6-7-19-20)15-11-23-9-13(15)10-24-18-5-3-4-17(22)14(18)8-21/h3-8,12-13,15,22H,9-11H2,1-2H3.
What are the key properties of 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde has a molecular weight of 330.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 86295210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).