[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate

C26H20N2O2 — CID 3696276

IUPAC[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate
SMILESCCC(=O)Oc1c(-c2ccc(C)cc2)c2nc3ccccc3nc2c2ccccc12
InChIInChI=1S/C26H20N2O2/c1-3-22(29)30-26-19-9-5-4-8-18(19)24-25(23(26)17-14-12-16(2)13-15-17)28-21-11-7-6-10-20(21)27-24/h4-15H,3H2,1-2H3
InChIKeySIYDVOFSWBBJOP-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.23
Rot. Bonds3

About [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate

[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate (PubChem CID 3696276) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate.

Molecular Properties

Compound Name[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate
PubChem CID3696276
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate
SMILESCCC(=O)Oc1c(-c2ccc(C)cc2)c2nc3ccccc3nc2c2ccccc12
InChIInChI=1S/C26H20N2O2/c1-3-22(29)30-26-19-9-5-4-8-18(19)24-25(23(26)17-14-12-16(2)13-15-17)28-21-11-7-6-10-20(21)27-24/h4-15H,3H2,1-2H3
InChIKeySIYDVOFSWBBJOP-UHFFFAOYSA-N
XLogP6.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate?
The IUPAC name of [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate (CID 3696276) is [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate.
What is the SMILES notation for [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate?
The canonical SMILES for [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate is CCC(=O)Oc1c(-c2ccc(C)cc2)c2nc3ccccc3nc2c2ccccc12.
What is the InChIKey of [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate?
The InChIKey is SIYDVOFSWBBJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c1-3-22(29)30-26-19-9-5-4-8-18(19)24-25(23(26)17-14-12-16(2)13-15-17)28-21-11-7-6-10-20(21)27-24/h4-15H,3H2,1-2H3.
What are the key properties of [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate?
[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate has a molecular weight of 392.46 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate is sourced from PubChem (CID 3696276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).