2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde

C22H19NO4 — CID 21106421

IUPAC2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIInChI=1S/C22H19NO4/c24-15-18-3-1-2-4-20(18)16-5-7-17(8-6-16)21-13-19(25)14-22(27-21)23-9-11-26-12-10-23/h1-8,13-15H,9-12H2
InChIKeyDXCXSECGFIRNLK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde

2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde (PubChem CID 21106421) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde
PubChem CID21106421
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIInChI=1S/C22H19NO4/c24-15-18-3-1-2-4-20(18)16-5-7-17(8-6-16)21-13-19(25)14-22(27-21)23-9-11-26-12-10-23/h1-8,13-15H,9-12H2
InChIKeyDXCXSECGFIRNLK-UHFFFAOYSA-N
XLogP3.62
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde?
The IUPAC name of 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde (CID 21106421) is 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde.
What is the SMILES notation for 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde?
The canonical SMILES for 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde is O=Cc1ccccc1-c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1.
What is the InChIKey of 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde?
The InChIKey is DXCXSECGFIRNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-15-18-3-1-2-4-20(18)16-5-7-17(8-6-16)21-13-19(25)14-22(27-21)23-9-11-26-12-10-23/h1-8,13-15H,9-12H2.
What are the key properties of 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde?
2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde has a molecular weight of 361.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde is sourced from PubChem (CID 21106421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).