(4-octoxycarbonylphenyl) phenazine-1-carboxylate

C28H28N2O4 — CID 134822519

IUPAC(4-octoxycarbonylphenyl) phenazine-1-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc(OC(=O)c2cccc3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H28N2O4/c1-2-3-4-5-6-9-19-33-27(31)20-15-17-21(18-16-20)34-28(32)22-11-10-14-25-26(22)30-24-13-8-7-12-23(24)29-25/h7-8,10-18H,2-6,9,19H2,1H3
InChIKeyLRURIHPOUJUWNE-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.52
Rot. Bonds10

About (4-octoxycarbonylphenyl) phenazine-1-carboxylate

(4-octoxycarbonylphenyl) phenazine-1-carboxylate (PubChem CID 134822519) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4-octoxycarbonylphenyl) phenazine-1-carboxylate.

Molecular Properties

Compound Name(4-octoxycarbonylphenyl) phenazine-1-carboxylate
PubChem CID134822519
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(4-octoxycarbonylphenyl) phenazine-1-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc(OC(=O)c2cccc3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H28N2O4/c1-2-3-4-5-6-9-19-33-27(31)20-15-17-21(18-16-20)34-28(32)22-11-10-14-25-26(22)30-24-13-8-7-12-23(24)29-25/h7-8,10-18H,2-6,9,19H2,1H3
InChIKeyLRURIHPOUJUWNE-UHFFFAOYSA-N
XLogP6.52
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
butyl 8-aminophenazine-1-carboxylate
CID 46187939
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
icosyl 4-methoxybenzoate
CID 71438594
butyl benzoate;hexyl benzoate
CID 22163024
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
hexyl benzoate
CID 23235
1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423717
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of (4-octoxycarbonylphenyl) phenazine-1-carboxylate?
The IUPAC name of (4-octoxycarbonylphenyl) phenazine-1-carboxylate (CID 134822519) is (4-octoxycarbonylphenyl) phenazine-1-carboxylate.
What is the SMILES notation for (4-octoxycarbonylphenyl) phenazine-1-carboxylate?
The canonical SMILES for (4-octoxycarbonylphenyl) phenazine-1-carboxylate is CCCCCCCCOC(=O)c1ccc(OC(=O)c2cccc3nc4ccccc4nc23)cc1.
What is the InChIKey of (4-octoxycarbonylphenyl) phenazine-1-carboxylate?
The InChIKey is LRURIHPOUJUWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-2-3-4-5-6-9-19-33-27(31)20-15-17-21(18-16-20)34-28(32)22-11-10-14-25-26(22)30-24-13-8-7-12-23(24)29-25/h7-8,10-18H,2-6,9,19H2,1H3.
What are the key properties of (4-octoxycarbonylphenyl) phenazine-1-carboxylate?
(4-octoxycarbonylphenyl) phenazine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxycarbonylphenyl) phenazine-1-carboxylate is sourced from PubChem (CID 134822519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).