(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate

C39H47F5N6O6 — CID 137414071

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C1CCC(C(=O)NCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C39H47F5N6O6/c1-2-3-10-27-49-34-35(25-8-4-5-9-26(25)48-37(34)45)50(27)18-7-6-16-46-38(52)23-11-13-24(14-12-23)39(53)47-17-20-55-22-21-54-19-15-28(51)56-36-32(43)30(41)29(40)31(42)33(36)44/h4-5,8-9,23-24H,2-3,6-7,10-22H2,1H3,(H2,45,48)(H,46,52)(H,47,53)
InChIKeyIOCOFNYWHQGCNF-UHFFFAOYSA-N
MW790.83 g/mol
LogP6.05
Rot. Bonds20

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 137414071) has the molecular formula C39H47F5N6O6 and a molecular weight of 790.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate
PubChem CID137414071
Molecular FormulaC39H47F5N6O6
Molecular Weight790.83 g/mol
Exact Mass790.35
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C1CCC(C(=O)NCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C39H47F5N6O6/c1-2-3-10-27-49-34-35(25-8-4-5-9-26(25)48-37(34)45)50(27)18-7-6-16-46-38(52)23-11-13-24(14-12-23)39(53)47-17-20-55-22-21-54-19-15-28(51)56-36-32(43)30(41)29(40)31(42)33(36)44/h4-5,8-9,23-24H,2-3,6-7,10-22H2,1H3,(H2,45,48)(H,46,52)(H,47,53)
InChIKeyIOCOFNYWHQGCNF-UHFFFAOYSA-N
XLogP6.05
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.83
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate (CID 137414071) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C1CCC(C(=O)NCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate?
The InChIKey is IOCOFNYWHQGCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F5N6O6/c1-2-3-10-27-49-34-35(25-8-4-5-9-26(25)48-37(34)45)50(27)18-7-6-16-46-38(52)23-11-13-24(14-12-23)39(53)47-17-20-55-22-21-54-19-15-28(51)56-36-32(43)30(41)29(40)31(42)33(36)44/h4-5,8-9,23-24H,2-3,6-7,10-22H2,1H3,(H2,45,48)(H,46,52)(H,47,53).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate has a molecular weight of 790.83 g/mol, XLogP of 6.05, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 137414071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).