2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde

C22H23NO3 — CID 87563922

IUPAC2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde
SMILESCCC(C)Oc1ccc(Oc2ccc3cc(CC=O)ccc3n2)c(C)c1
InChIInChI=1S/C22H23NO3/c1-4-16(3)25-19-7-9-21(15(2)13-19)26-22-10-6-18-14-17(11-12-24)5-8-20(18)23-22/h5-10,12-14,16H,4,11H2,1-3H3
InChIKeyDPADTWHUQZYQFC-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.25
Rot. Bonds7

About 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde

2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde (PubChem CID 87563922) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde
PubChem CID87563922
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde
SMILESCCC(C)Oc1ccc(Oc2ccc3cc(CC=O)ccc3n2)c(C)c1
InChIInChI=1S/C22H23NO3/c1-4-16(3)25-19-7-9-21(15(2)13-19)26-22-10-6-18-14-17(11-12-24)5-8-20(18)23-22/h5-10,12-14,16H,4,11H2,1-3H3
InChIKeyDPADTWHUQZYQFC-UHFFFAOYSA-N
XLogP5.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde (CID 87563922) is 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde is CCC(C)Oc1ccc(Oc2ccc3cc(CC=O)ccc3n2)c(C)c1.
What is the InChIKey of 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde?
The InChIKey is DPADTWHUQZYQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-16(3)25-19-7-9-21(15(2)13-19)26-22-10-6-18-14-17(11-12-24)5-8-20(18)23-22/h5-10,12-14,16H,4,11H2,1-3H3.
What are the key properties of 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde?
2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde has a molecular weight of 349.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-yloxy-2-methylphenoxy)quinolin-6-yl]acetaldehyde is sourced from PubChem (CID 87563922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).