(2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate

C32H36F4N4O3 — CID 158477509

About (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate

(2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate (PubChem CID 158477509) has the molecular formula C32H36F4N4O3 and a molecular weight of 600.66 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate
• PubChem CID: 158477509
• Molecular Formula: C32H36F4N4O3
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.27
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCCC(=O)CCCCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C32H36F4N4O3/c1-2-3-16-25-39-29-30(21-14-9-10-15-24(21)38-32(29)37)40(25)18-11-5-7-13-20(41)12-6-4-8-17-26(42)43-31-27(35)22(33)19-23(34)28(31)36/h9-10,14-15,19H,2-8,11-13,16-18H2,1H3,(H2,37,38)
• InChIKey: JPCXINDZGUZJTB-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate (CID 158477509) is (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCCC(=O)CCCCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate?

The InChIKey is JPCXINDZGUZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N4O3/c1-2-3-16-25-39-29-30(21-14-9-10-15-24(21)38-32(29)37)40(25)18-11-5-7-13-20(41)12-6-4-8-17-26(42)43-31-27(35)22(33)19-23(34)28(31)36/h9-10,14-15,19H,2-8,11-13,16-18H2,1H3,(H2,37,38).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate?

(2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate has a molecular weight of 600.66 g/mol, XLogP of 7.75, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate is sourced from PubChem (CID 158477509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).