naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H22N2O4 — CID 144882573

About naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 144882573) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 144882573
• Molecular Formula: C27H22N2O4
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.16
• IUPAC Name: naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H22N2O4/c30-27(26-11-5-9-19-6-3-4-10-25(19)26)28-17-21-8-2-1-7-20(21)16-23(28)18-33-24-14-12-22(13-15-24)29(31)32/h1-15,23H,16-18H2
• InChIKey: NKGODFHGQPXHMX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 72.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 144882573) is naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is NKGODFHGQPXHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-27(26-11-5-9-19-6-3-4-10-25(19)26)28-17-21-8-2-1-7-20(21)16-23(28)18-33-24-14-12-22(13-15-24)29(31)32/h1-15,23H,16-18H2.

What are the key properties of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 438.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 144882573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).