11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate

C42H52N2O6 — CID 68524985

About 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate

11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate (PubChem CID 68524985) has the molecular formula C42H52N2O6 and a molecular weight of 680.89 g/mol. Its IUPAC name is 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
• PubChem CID: 68524985
• Molecular Formula: C42H52N2O6
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.38
• IUPAC Name: 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
• SMILES: CCCCCOc1ccc2cc(OC(=O)/C=C/c3ccc(OCCCCCCCCCCCOC(=O)c4cc(N)cc(N)c4)cc3)ccc2c1
• InChI: InChI=1S/C42H52N2O6/c1-2-3-11-24-48-39-21-17-34-30-40(22-18-33(34)29-39)50-41(45)23-16-32-14-19-38(20-15-32)47-25-12-9-7-5-4-6-8-10-13-26-49-42(46)35-27-36(43)31-37(44)28-35/h14-23,27-31H,2-13,24-26,43-44H2,1H3/b23-16+
• InChIKey: NPOYVVYOOATOJK-XQNSMLJCSA-N
• XLogP: 9.94
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

The IUPAC name of 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate (CID 68524985) is 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate.

What is the SMILES notation for 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

The canonical SMILES for 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate is CCCCCOc1ccc2cc(OC(=O)/C=C/c3ccc(OCCCCCCCCCCCOC(=O)c4cc(N)cc(N)c4)cc3)ccc2c1.

What is the InChIKey of 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

The InChIKey is NPOYVVYOOATOJK-XQNSMLJCSA-N. The full InChI is InChI=1S/C42H52N2O6/c1-2-3-11-24-48-39-21-17-34-30-40(22-18-33(34)29-39)50-41(45)23-16-32-14-19-38(20-15-32)47-25-12-9-7-5-4-6-8-10-13-26-49-42(46)35-27-36(43)31-37(44)28-35/h14-23,27-31H,2-13,24-26,43-44H2,1H3/b23-16+.

What are the key properties of 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate has a molecular weight of 680.89 g/mol, XLogP of 9.94, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate is sourced from PubChem (CID 68524985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).