5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C17H18O3 — CID 122183880

IUPAC5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(Cc2ccccc2)C1=O
InChIInChI=1S/C17H18O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyHVKRNOABKVHZEP-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.86
Rot. Bonds4

About 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183880) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID122183880
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(Cc2ccccc2)C1=O
InChIInChI=1S/C17H18O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyHVKRNOABKVHZEP-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.86
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'}

Analyze 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methoxy-1,4-Naphthoquinone
CID 16871
Methyl phenylglyoxalate
CID 84835
3,4-Dimethoxydalbergione
CID 115019
2-Benzoyl-5-methoxybenzoquinone
CID 6710718
4-Methoxydalbergione
CID 99926
2-Methoxy-1-phenylethanone
CID 77698
(R)-(+)-4-Methoxydalbergione
CID 442809
Betulinan A
CID 180510
1,4-Naphthoquinone, 2-methoxy-3-methyl-
CID 79441
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-
CID 189985
CID 23646342
CID 23646342
2-Benzyl-3,6-dihydroxy-5-nonylcyclohexa-2,5-diene-1,4-dione
CID 72195857

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183880) is 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(Cc2ccccc2)C1=O.
What is the InChIKey of 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HVKRNOABKVHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).