4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde

C23H26O5 — CID 146358725

IUPAC4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde
SMILESCC(=O)c1ccc(C=O)cc1Oc1ccc(CCCOC2CCOCC2)cc1
InChIInChI=1S/C23H26O5/c1-17(25)22-9-6-19(16-24)15-23(22)28-21-7-4-18(5-8-21)3-2-12-27-20-10-13-26-14-11-20/h4-9,15-16,20H,2-3,10-14H2,1H3
InChIKeyYMEAQSBNYKSFLG-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.62
Rot. Bonds9

About 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde

4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde (PubChem CID 146358725) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde
PubChem CID146358725
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde
SMILESCC(=O)c1ccc(C=O)cc1Oc1ccc(CCCOC2CCOCC2)cc1
InChIInChI=1S/C23H26O5/c1-17(25)22-9-6-19(16-24)15-23(22)28-21-7-4-18(5-8-21)3-2-12-27-20-10-13-26-14-11-20/h4-9,15-16,20H,2-3,10-14H2,1H3
InChIKeyYMEAQSBNYKSFLG-UHFFFAOYSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.62
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 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde?
The IUPAC name of 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde (CID 146358725) is 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde?
The canonical SMILES for 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde is CC(=O)c1ccc(C=O)cc1Oc1ccc(CCCOC2CCOCC2)cc1.
What is the InChIKey of 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde?
The InChIKey is YMEAQSBNYKSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-17(25)22-9-6-19(16-24)15-23(22)28-21-7-4-18(5-8-21)3-2-12-27-20-10-13-26-14-11-20/h4-9,15-16,20H,2-3,10-14H2,1H3.
What are the key properties of 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde?
4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde has a molecular weight of 382.46 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-[3-(oxan-4-yloxy)propyl]phenoxy]benzaldehyde is sourced from PubChem (CID 146358725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).