5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde

C25H33NO4 — CID 174369950

IUPAC5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde
SMILESCCOc1cc(OCC)c2c(c1)C(C=O)c1cccc(OCCCN(CC)CC)c1-2
InChIInChI=1S/C25H33NO4/c1-5-26(6-2)13-10-14-30-22-12-9-11-19-21(17-27)20-15-18(28-7-3)16-23(29-8-4)25(20)24(19)22/h9,11-12,15-17,21H,5-8,10,13-14H2,1-4H3
InChIKeyHKTJJMJPJOJDMZ-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.91
Rot. Bonds12

About 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde

5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde (PubChem CID 174369950) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde.

Molecular Properties

Compound Name5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde
PubChem CID174369950
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde
SMILESCCOc1cc(OCC)c2c(c1)C(C=O)c1cccc(OCCCN(CC)CC)c1-2
InChIInChI=1S/C25H33NO4/c1-5-26(6-2)13-10-14-30-22-12-9-11-19-21(17-27)20-15-18(28-7-3)16-23(29-8-4)25(20)24(19)22/h9,11-12,15-17,21H,5-8,10,13-14H2,1-4H3
InChIKeyHKTJJMJPJOJDMZ-UHFFFAOYSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.91
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 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde?
The IUPAC name of 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde (CID 174369950) is 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde.
What is the SMILES notation for 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde?
The canonical SMILES for 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde is CCOc1cc(OCC)c2c(c1)C(C=O)c1cccc(OCCCN(CC)CC)c1-2.
What is the InChIKey of 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde?
The InChIKey is HKTJJMJPJOJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-26(6-2)13-10-14-30-22-12-9-11-19-21(17-27)20-15-18(28-7-3)16-23(29-8-4)25(20)24(19)22/h9,11-12,15-17,21H,5-8,10,13-14H2,1-4H3.
What are the key properties of 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde?
5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde has a molecular weight of 411.54 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propoxy]-2,4-diethoxy-9H-fluorene-9-carbaldehyde is sourced from PubChem (CID 174369950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).