4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione

C13H10O4 — CID 11075208

IUPAC4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C=C1Oc1ccccc1
InChIInChI=1S/C13H10O4/c1-16-12-7-10(14)11(15)8-13(12)17-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyLJIATLRNWITNPK-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.63
Rot. Bonds3

About 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione

4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 11075208) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione
PubChem CID11075208
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C=C1Oc1ccccc1
InChIInChI=1S/C13H10O4/c1-16-12-7-10(14)11(15)8-13(12)17-9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyLJIATLRNWITNPK-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 159259752
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione (CID 11075208) is 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione is COC1=CC(=O)C(=O)C=C1Oc1ccccc1.
What is the InChIKey of 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is LJIATLRNWITNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-16-12-7-10(14)11(15)8-13(12)17-9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione?
4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 230.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11075208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).