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

C26H20N2O2 — CID 3843083

IUPAC(6-phenylbenzo[a]phenazin-5-yl) butanoate
SMILESCCCC(=O)Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12
InChIInChI=1S/C26H20N2O2/c1-2-10-22(29)30-26-19-14-7-6-13-18(19)24-25(23(26)17-11-4-3-5-12-17)28-21-16-9-8-15-20(21)27-24/h3-9,11-16H,2,10H2,1H3
InChIKeyHWJDKDWRCJYWDN-UHFFFAOYSA-N
MW392.46 g/mol
LogP6.31
Rot. Bonds4

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

(6-phenylbenzo[a]phenazin-5-yl) butanoate (PubChem CID 3843083) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (6-phenylbenzo[a]phenazin-5-yl) butanoate.

Molecular Properties

Compound Name(6-phenylbenzo[a]phenazin-5-yl) butanoate
PubChem CID3843083
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name(6-phenylbenzo[a]phenazin-5-yl) butanoate
SMILESCCCC(=O)Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12
InChIInChI=1S/C26H20N2O2/c1-2-10-22(29)30-26-19-14-7-6-13-18(19)24-25(23(26)17-11-4-3-5-12-17)28-21-16-9-8-15-20(21)27-24/h3-9,11-16H,2,10H2,1H3
InChIKeyHWJDKDWRCJYWDN-UHFFFAOYSA-N
XLogP6.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.31
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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Related Compounds

[6-(4-methylphenyl)benzo[a]phenazin-5-yl] propanoate
CID 3696276
(2,4-dibromophenazin-1-yl) butanoate
CID 118201299
(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 98365116
acridin-9-yl propanoate
CID 174709653
phenyl butanoate
CID 20354
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
(4-methyl-2-phenyl-1,3-oxazol-5-yl) butanoate
CID 90736452
(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate
CID 54268259
1-(4-phenylquinolin-3-yl)nonan-2-one
CID 149426498

Frequently Asked Questions

What is the IUPAC name of (6-phenylbenzo[a]phenazin-5-yl) butanoate?
The IUPAC name of (6-phenylbenzo[a]phenazin-5-yl) butanoate (CID 3843083) is (6-phenylbenzo[a]phenazin-5-yl) butanoate.
What is the SMILES notation for (6-phenylbenzo[a]phenazin-5-yl) butanoate?
The canonical SMILES for (6-phenylbenzo[a]phenazin-5-yl) butanoate is CCCC(=O)Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12.
What is the InChIKey of (6-phenylbenzo[a]phenazin-5-yl) butanoate?
The InChIKey is HWJDKDWRCJYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c1-2-10-22(29)30-26-19-14-7-6-13-18(19)24-25(23(26)17-11-4-3-5-12-17)28-21-16-9-8-15-20(21)27-24/h3-9,11-16H,2,10H2,1H3.
What are the key properties of (6-phenylbenzo[a]phenazin-5-yl) butanoate?
(6-phenylbenzo[a]phenazin-5-yl) butanoate has a molecular weight of 392.46 g/mol, XLogP of 6.31, 4 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) butanoate is sourced from PubChem (CID 3843083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).