(6-phenylbenzo[a]phenazin-5-yl) propanoate

C25H18N2O2 — CID 629428

IUPAC(6-phenylbenzo[a]phenazin-5-yl) propanoate
SMILESCCC(=O)Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12
InChIInChI=1S/C25H18N2O2/c1-2-21(28)29-25-18-13-7-6-12-17(18)23-24(22(25)16-10-4-3-5-11-16)27-20-15-9-8-14-19(20)26-23/h3-15H,2H2,1H3
InChIKeyOTNISQHPLDTAOX-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.92
Rot. Bonds3

About (6-phenylbenzo[a]phenazin-5-yl) propanoate

(6-phenylbenzo[a]phenazin-5-yl) propanoate (PubChem CID 629428) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (6-phenylbenzo[a]phenazin-5-yl) propanoate.

Molecular Properties

Compound Name(6-phenylbenzo[a]phenazin-5-yl) propanoate
PubChem CID629428
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name(6-phenylbenzo[a]phenazin-5-yl) propanoate
SMILESCCC(=O)Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12
InChIInChI=1S/C25H18N2O2/c1-2-21(28)29-25-18-13-7-6-12-17(18)23-24(22(25)16-10-4-3-5-11-16)27-20-15-9-8-14-19(20)26-23/h3-15H,2H2,1H3
InChIKeyOTNISQHPLDTAOX-UHFFFAOYSA-N
XLogP5.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.92
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-phenylbenzo[a]phenazin-5-yl) propanoate?
The IUPAC name of (6-phenylbenzo[a]phenazin-5-yl) propanoate (CID 629428) is (6-phenylbenzo[a]phenazin-5-yl) propanoate.
What is the SMILES notation for (6-phenylbenzo[a]phenazin-5-yl) propanoate?
The canonical SMILES for (6-phenylbenzo[a]phenazin-5-yl) propanoate is CCC(=O)Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12.
What is the InChIKey of (6-phenylbenzo[a]phenazin-5-yl) propanoate?
The InChIKey is OTNISQHPLDTAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-2-21(28)29-25-18-13-7-6-12-17(18)23-24(22(25)16-10-4-3-5-11-16)27-20-15-9-8-14-19(20)26-23/h3-15H,2H2,1H3.
What are the key properties of (6-phenylbenzo[a]phenazin-5-yl) propanoate?
(6-phenylbenzo[a]phenazin-5-yl) propanoate has a molecular weight of 378.43 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylbenzo[a]phenazin-5-yl) propanoate is sourced from PubChem (CID 629428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).