2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde

C26H33NO4 — CID 174399119

IUPAC2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde
SMILESCCOc1cc(OCC)c2c(c1)C(C=O)c1cccc(OCCCN3CCCCC3)c1-2
InChIInChI=1S/C26H33NO4/c1-3-29-19-16-21-22(18-28)20-10-8-11-23(25(20)26(21)24(17-19)30-4-2)31-15-9-14-27-12-6-5-7-13-27/h8,10-11,16-18,22H,3-7,9,12-15H2,1-2H3
InChIKeyZHJZTRFSUWXXHE-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.05
Rot. Bonds10

About 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde

2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde (PubChem CID 174399119) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde.

Molecular Properties

Compound Name2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde
PubChem CID174399119
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde
SMILESCCOc1cc(OCC)c2c(c1)C(C=O)c1cccc(OCCCN3CCCCC3)c1-2
InChIInChI=1S/C26H33NO4/c1-3-29-19-16-21-22(18-28)20-10-8-11-23(25(20)26(21)24(17-19)30-4-2)31-15-9-14-27-12-6-5-7-13-27/h8,10-11,16-18,22H,3-7,9,12-15H2,1-2H3
InChIKeyZHJZTRFSUWXXHE-UHFFFAOYSA-N
XLogP5.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde?
The IUPAC name of 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde (CID 174399119) is 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde.
What is the SMILES notation for 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde?
The canonical SMILES for 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde is CCOc1cc(OCC)c2c(c1)C(C=O)c1cccc(OCCCN3CCCCC3)c1-2.
What is the InChIKey of 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde?
The InChIKey is ZHJZTRFSUWXXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-29-19-16-21-22(18-28)20-10-8-11-23(25(20)26(21)24(17-19)30-4-2)31-15-9-14-27-12-6-5-7-13-27/h8,10-11,16-18,22H,3-7,9,12-15H2,1-2H3.
What are the key properties of 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde?
2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde has a molecular weight of 423.55 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-5-(3-piperidin-1-ylpropoxy)-9H-fluorene-9-carbaldehyde is sourced from PubChem (CID 174399119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).