3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C14H12O4 — CID 10955791

IUPAC3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H12O4/c1-18-12-8-11(15)13(16)10(14(12)17)7-9-5-3-2-4-6-9/h2-6,8,16H,7H2,1H3
InChIKeyGFWZCNDMMYPESA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.72
Rot. Bonds3

About 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10955791) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID10955791
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H12O4/c1-18-12-8-11(15)13(16)10(14(12)17)7-9-5-3-2-4-6-9/h2-6,8,16H,7H2,1H3
InChIKeyGFWZCNDMMYPESA-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 10955791) is 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is GFWZCNDMMYPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-18-12-8-11(15)13(16)10(14(12)17)7-9-5-3-2-4-6-9/h2-6,8,16H,7H2,1H3.
What are the key properties of 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 244.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10955791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).