2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione

C15H14O4 — CID 118724917

IUPAC2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H14O4/c1-9-4-6-10(7-5-9)13-14(17)12(18-2)8-11(16)15(13)19-3/h4-8H,1-3H3
InChIKeyAUNCUSDKLCMPSK-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.03
Rot. Bonds3

About 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione

2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 118724917) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID118724917
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H14O4/c1-9-4-6-10(7-5-9)13-14(17)12(18-2)8-11(16)15(13)19-3/h4-8H,1-3H3
InChIKeyAUNCUSDKLCMPSK-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione (CID 118724917) is 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(OC)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AUNCUSDKLCMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-9-4-6-10(7-5-9)13-14(17)12(18-2)8-11(16)15(13)19-3/h4-8H,1-3H3.
What are the key properties of 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 258.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118724917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).