11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate

C38H50N2O6 — CID 68530316

About 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate

11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate (PubChem CID 68530316) has the molecular formula C38H50N2O6 and a molecular weight of 630.83 g/mol. Its IUPAC name is 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
• PubChem CID: 68530316
• Molecular Formula: C38H50N2O6
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.37
• IUPAC Name: 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
• SMILES: CCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
• InChI: InChI=1S/C38H50N2O6/c1-2-3-11-24-43-35-19-21-36(22-20-35)46-37(41)23-16-30-14-17-34(18-15-30)44-25-12-9-7-5-4-6-8-10-13-26-45-38(42)31-27-32(39)29-33(40)28-31/h14-23,27-29H,2-13,24-26,39-40H2,1H3
• InChIKey: GTZNOUQXYGHJJO-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	8.79
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-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

The IUPAC name of 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate (CID 68530316) is 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate.

What is the SMILES notation for 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

The canonical SMILES for 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate is CCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.

What is the InChIKey of 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

The InChIKey is GTZNOUQXYGHJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O6/c1-2-3-11-24-43-35-19-21-36(22-20-35)46-37(41)23-16-30-14-17-34(18-15-30)44-25-12-9-7-5-4-6-8-10-13-26-45-38(42)31-27-32(39)29-33(40)28-31/h14-23,27-29H,2-13,24-26,39-40H2,1H3.

What are the key properties of 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?

11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate has a molecular weight of 630.83 g/mol, XLogP of 8.79, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate is sourced from PubChem (CID 68530316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).