(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate

C22H16N2O4 — CID 123192443

IUPAC(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C)c2nc3ccccc3nc2c1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N2O4/c1-12-9-13(2)21(20-19(12)23-15-5-3-4-6-16(15)24-20)28-22(25)14-7-8-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3
InChIKeyRNOCLPUIDOAQJB-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.35
Rot. Bonds2

About (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate

(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 123192443) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID123192443
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C)c2nc3ccccc3nc2c1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N2O4/c1-12-9-13(2)21(20-19(12)23-15-5-3-4-6-16(15)24-20)28-22(25)14-7-8-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3
InChIKeyRNOCLPUIDOAQJB-UHFFFAOYSA-N
XLogP4.35
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55374508
pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
CID 42727349
(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
CID 18695258
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 40764106
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
[2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126135419
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinoline
CID 2620938
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7920028

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate (CID 123192443) is (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate is Cc1cc(C)c2nc3ccccc3nc2c1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is RNOCLPUIDOAQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-12-9-13(2)21(20-19(12)23-15-5-3-4-6-16(15)24-20)28-22(25)14-7-8-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3.
What are the key properties of (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate?
(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 123192443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).