1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one

C22H22N2O3 — CID 91535837

IUPAC1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one
SMILESCOc1c(C)cc(-n2ccncc2=O)cc1C=Cc1ccc(C)cc1CO
InChIInChI=1S/C22H22N2O3/c1-15-4-5-17(19(10-15)14-25)6-7-18-12-20(11-16(2)22(18)27-3)24-9-8-23-13-21(24)26/h4-13,25H,14H2,1-3H3
InChIKeyIIMOZFCQKYPXQZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.52
Rot. Bonds5

About 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one

1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one (PubChem CID 91535837) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one.

Molecular Properties

Compound Name1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one
PubChem CID91535837
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one
SMILESCOc1c(C)cc(-n2ccncc2=O)cc1C=Cc1ccc(C)cc1CO
InChIInChI=1S/C22H22N2O3/c1-15-4-5-17(19(10-15)14-25)6-7-18-12-20(11-16(2)22(18)27-3)24-9-8-23-13-21(24)26/h4-13,25H,14H2,1-3H3
InChIKeyIIMOZFCQKYPXQZ-UHFFFAOYSA-N
XLogP3.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one?
The IUPAC name of 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one (CID 91535837) is 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one.
What is the SMILES notation for 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one?
The canonical SMILES for 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one is COc1c(C)cc(-n2ccncc2=O)cc1C=Cc1ccc(C)cc1CO.
What is the InChIKey of 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one?
The InChIKey is IIMOZFCQKYPXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-4-5-17(19(10-15)14-25)6-7-18-12-20(11-16(2)22(18)27-3)24-9-8-23-13-21(24)26/h4-13,25H,14H2,1-3H3.
What are the key properties of 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one?
1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one is sourced from PubChem (CID 91535837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).