2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate

C30H31NO5 — CID 2893237

About 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate

2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate (PubChem CID 2893237) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
• PubChem CID: 2893237
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
• SMILES: COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCCOC(C)=O
• InChI: InChI=1S/C30H31NO5/c1-18(32)35-13-14-36-25-12-10-20(15-26(25)34-4)29-28-22(16-30(2,3)17-24(28)33)27-21-8-6-5-7-19(21)9-11-23(27)31-29/h5-12,15,29,31H,13-14,16-17H2,1-4H3
• InChIKey: BCBAPHBTROTDSW-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate?

The IUPAC name of 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate (CID 2893237) is 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate.

What is the SMILES notation for 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate?

The canonical SMILES for 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate is COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCCOC(C)=O.

What is the InChIKey of 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate?

The InChIKey is BCBAPHBTROTDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-18(32)35-13-14-36-25-12-10-20(15-26(25)34-4)29-28-22(16-30(2,3)17-24(28)33)27-21-8-6-5-7-19(21)9-11-23(27)31-29/h5-12,15,29,31H,13-14,16-17H2,1-4H3.

What are the key properties of 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate?

2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate has a molecular weight of 485.58 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate is sourced from PubChem (CID 2893237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).