[4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone

C35H41NO3 — CID 56981705

About [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone

[4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone (PubChem CID 56981705) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone
• PubChem CID: 56981705
• Molecular Formula: C35H41NO3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.31
• IUPAC Name: [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone
• SMILES: CCCCCC/N=C/COc1ccc(C(=O)C2=C(c3ccc(OC(C)(C)C)cc3)CCc3ccccc32)cc1
• InChI: InChI=1S/C35H41NO3/c1-5-6-7-10-23-36-24-25-38-29-18-15-28(16-19-29)34(37)33-31-12-9-8-11-26(31)17-22-32(33)27-13-20-30(21-14-27)39-35(2,3)4/h8-9,11-16,18-21,24H,5-7,10,17,22-23,25H2,1-4H3/b36-24+
• InChIKey: BFYVHBUINLWOLB-XBQJKBNESA-N
• XLogP: 8.63
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone?

The IUPAC name of [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone (CID 56981705) is [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone.

What is the SMILES notation for [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone?

The canonical SMILES for [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone is CCCCCC/N=C/COc1ccc(C(=O)C2=C(c3ccc(OC(C)(C)C)cc3)CCc3ccccc32)cc1.

What is the InChIKey of [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone?

The InChIKey is BFYVHBUINLWOLB-XBQJKBNESA-N. The full InChI is InChI=1S/C35H41NO3/c1-5-6-7-10-23-36-24-25-38-29-18-15-28(16-19-29)34(37)33-31-12-9-8-11-26(31)17-22-32(33)27-13-20-30(21-14-27)39-35(2,3)4/h8-9,11-16,18-21,24H,5-7,10,17,22-23,25H2,1-4H3/b36-24+.

What are the key properties of [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone?

[4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone has a molecular weight of 523.72 g/mol, XLogP of 8.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone is sourced from PubChem (CID 56981705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).