2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde

C22H15N3O3 — CID 175325493

IUPAC2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde
SMILESO=CC(=O)c1cc(Nc2ccc(Oc3ccccc3)cc2)cc2cncnc12
InChIInChI=1S/C22H15N3O3/c26-13-21(27)20-11-17(10-15-12-23-14-24-22(15)20)25-16-6-8-19(9-7-16)28-18-4-2-1-3-5-18/h1-14,25H
InChIKeyDIUUDQLYLUBNIL-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.55
Rot. Bonds6

About 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde

2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde (PubChem CID 175325493) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde
PubChem CID175325493
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Name2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde
SMILESO=CC(=O)c1cc(Nc2ccc(Oc3ccccc3)cc2)cc2cncnc12
InChIInChI=1S/C22H15N3O3/c26-13-21(27)20-11-17(10-15-12-23-14-24-22(15)20)25-16-6-8-19(9-7-16)28-18-4-2-1-3-5-18/h1-14,25H
InChIKeyDIUUDQLYLUBNIL-UHFFFAOYSA-N
XLogP4.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 66341024
N,N-diethyl-5-(4-phenoxyanilino)pyridine-3-carboxamide
CID 109238844
N-[6-(4-phenoxyanilino)-3-pyridinyl]benzamide
CID 113021208
N-methyl-5-(4-phenoxyanilino)-N-phenylpyridine-3-carboxamide
CID 109242250
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
N-[6-(4-phenoxyanilino)pyridazin-3-yl]propanamide
CID 113049889
N-[5-(4-phenoxyanilino)-2-pyridinyl]furan-2-carboxamide
CID 113035819
methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 163212180
N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
CID 66769733
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
formic acid;7-phenoxyisoquinolin-4-ol
CID 175369132
6-ethenyl-N-(4-phenoxyphenyl)pyridazin-4-amine
CID 170619902

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde (CID 175325493) is 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde is O=CC(=O)c1cc(Nc2ccc(Oc3ccccc3)cc2)cc2cncnc12.
What is the InChIKey of 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde?
The InChIKey is DIUUDQLYLUBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3/c26-13-21(27)20-11-17(10-15-12-23-14-24-22(15)20)25-16-6-8-19(9-7-16)28-18-4-2-1-3-5-18/h1-14,25H.
What are the key properties of 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde?
2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde has a molecular weight of 369.38 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[6-(4-phenoxyanilino)quinazolin-8-yl]acetaldehyde is sourced from PubChem (CID 175325493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).