[2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

C27H29NO6 — CID 166955980

About [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

[2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 166955980) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 166955980
• Molecular Formula: C27H29NO6
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.20
• IUPAC Name: [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
• SMILES: [H]/N=C(/Oc1ccc(-c2ccc(OC(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1)C(=C)C
• InChI: InChI=1S/C27H29NO6/c1-17(2)25(28)34-23-13-9-21(10-14-23)20-7-11-22(12-8-20)33-24(15-31-26(29)18(3)4)16-32-27(30)19(5)6/h7-14,24,28H,1,3,5,15-16H2,2,4,6H3/b28-25+
• InChIKey: MCNCAVPIPXHYKB-AZPGRJICSA-N
• XLogP: 5.27
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (CID 166955980) is [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is [H]/N=C(/Oc1ccc(-c2ccc(OC(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1)C(=C)C.

What is the InChIKey of [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?

The InChIKey is MCNCAVPIPXHYKB-AZPGRJICSA-N. The full InChI is InChI=1S/C27H29NO6/c1-17(2)25(28)34-23-13-9-21(10-14-23)20-7-11-22(12-8-20)33-24(15-31-26(29)18(3)4)16-32-27(30)19(5)6/h7-14,24,28H,1,3,5,15-16H2,2,4,6H3/b28-25+.

What are the key properties of [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?

[2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 463.53 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-(2-methylprop-2-enimidoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166955980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).