5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C22H17NO3 — CID 71452576

IUPAC5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=c1c2cc3c(cc2c2ccccc2n1CCc1ccccc1)OCO3
InChIInChI=1S/C22H17NO3/c24-22-18-13-21-20(25-14-26-21)12-17(18)16-8-4-5-9-19(16)23(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2
InChIKeyIYJJHCQITZCPLK-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.13
Rot. Bonds3

About 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one

5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 71452576) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID71452576
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=c1c2cc3c(cc2c2ccccc2n1CCc1ccccc1)OCO3
InChIInChI=1S/C22H17NO3/c24-22-18-13-21-20(25-14-26-21)12-17(18)16-8-4-5-9-19(16)23(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2
InChIKeyIYJJHCQITZCPLK-UHFFFAOYSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 71452576) is 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one is O=c1c2cc3c(cc2c2ccccc2n1CCc1ccccc1)OCO3.
What is the InChIKey of 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is IYJJHCQITZCPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c24-22-18-13-21-20(25-14-26-21)12-17(18)16-8-4-5-9-19(16)23(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2.
What are the key properties of 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 343.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 71452576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).