6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one

C22H20N2O4 — CID 22015574

IUPAC6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
SMILESCn1c(-c2ccc(COCCO)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H20N2O4/c1-24-18(16-9-7-15(8-10-16)14-27-12-11-25)13-19-20(22(24)26)21(23-28-19)17-5-3-2-4-6-17/h2-10,13,25H,11-12,14H2,1H3
InChIKeyPPUUWHCQKUSMQV-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.37
Rot. Bonds6

About 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one

6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one (PubChem CID 22015574) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
PubChem CID22015574
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
SMILESCn1c(-c2ccc(COCCO)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H20N2O4/c1-24-18(16-9-7-15(8-10-16)14-27-12-11-25)13-19-20(22(24)26)21(23-28-19)17-5-3-2-4-6-17/h2-10,13,25H,11-12,14H2,1H3
InChIKeyPPUUWHCQKUSMQV-UHFFFAOYSA-N
XLogP3.37
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
The IUPAC name of 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one (CID 22015574) is 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one is Cn1c(-c2ccc(COCCO)cc2)cc2onc(-c3ccccc3)c2c1=O.
What is the InChIKey of 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
The InChIKey is PPUUWHCQKUSMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-24-18(16-9-7-15(8-10-16)14-27-12-11-25)13-19-20(22(24)26)21(23-28-19)17-5-3-2-4-6-17/h2-10,13,25H,11-12,14H2,1H3.
What are the key properties of 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one has a molecular weight of 376.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-hydroxyethoxymethyl)phenyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 22015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).