2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione

C21H19NO2 — CID 14277767

IUPAC2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(c2ccccc2)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C21H19NO2/c1-13-14(2)21(24)18(15(3)20(13)23)19(16-8-5-4-6-9-16)17-10-7-11-22-12-17/h4-12,19H,1-3H3
InChIKeySGIHYXJMITWKGI-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.02
Rot. Bonds3

About 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 14277767) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID14277767
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(c2ccccc2)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C21H19NO2/c1-13-14(2)21(24)18(15(3)20(13)23)19(16-8-5-4-6-9-16)17-10-7-11-22-12-17/h4-12,19H,1-3H3
InChIKeySGIHYXJMITWKGI-UHFFFAOYSA-N
XLogP4.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione (CID 14277767) is 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(c2ccccc2)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SGIHYXJMITWKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-13-14(2)21(24)18(15(3)20(13)23)19(16-8-5-4-6-9-16)17-10-7-11-22-12-17/h4-12,19H,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 317.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[phenyl(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).