[4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate

C32H33NO4 — CID 58090206

About [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate

[4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 58090206) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 58090206
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1ccc(N(c2ccc(COC(O)C(C)C)cc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C32H33NO4/c1-22(2)31(34)36-20-24-9-14-28(15-10-24)33(30-18-13-26-7-5-6-8-27(26)19-30)29-16-11-25(12-17-29)21-37-32(35)23(3)4/h5-19,23,32,35H,1,20-21H2,2-4H3
• InChIKey: LWEIZMXRZRTAKD-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate (CID 58090206) is [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(N(c2ccc(COC(O)C(C)C)cc2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is LWEIZMXRZRTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-22(2)31(34)36-20-24-9-14-28(15-10-24)33(30-18-13-26-7-5-6-8-27(26)19-30)29-16-11-25(12-17-29)21-37-32(35)23(3)4/h5-19,23,32,35H,1,20-21H2,2-4H3.

What are the key properties of [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate?

[4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 495.62 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(1-hydroxy-2-methylpropoxy)methyl]-N-naphthalen-2-ylanilino]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58090206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).