4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol

C30H39FN2O4 — CID 23043911

About 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol

4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 23043911) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
• PubChem CID: 23043911
• Molecular Formula: C30H39FN2O4
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
• SMILES: Oc1cccc(CCc2c(CCNCCCCCCNCCc3ccc(O)c(F)c3)ccc(O)c2O)c1
• InChI: InChI=1S/C30H39FN2O4/c31-27-21-23(9-12-28(27)35)14-18-32-16-3-1-2-4-17-33-19-15-24-10-13-29(36)30(37)26(24)11-8-22-6-5-7-25(34)20-22/h5-7,9-10,12-13,20-21,32-37H,1-4,8,11,14-19H2
• InChIKey: ZJWZSYQISOJONF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 104.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

The IUPAC name of 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol (CID 23043911) is 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol.

What is the SMILES notation for 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

The canonical SMILES for 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol is Oc1cccc(CCc2c(CCNCCCCCCNCCc3ccc(O)c(F)c3)ccc(O)c2O)c1.

What is the InChIKey of 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

The InChIKey is ZJWZSYQISOJONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O4/c31-27-21-23(9-12-28(27)35)14-18-32-16-3-1-2-4-17-33-19-15-24-10-13-29(36)30(37)26(24)11-8-22-6-5-7-25(34)20-22/h5-7,9-10,12-13,20-21,32-37H,1-4,8,11,14-19H2.

What are the key properties of 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol?

4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 510.65 g/mol, XLogP of 4.96, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 23043911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).