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

C39H48F4N6O7 — CID 162465085

IUPAC(2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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(O)c(F)c(F)c2F)CC1
InChIInChI=1S/C39H48F4N6O7/c1-2-3-10-27-48-33-34(25-8-4-5-9-26(25)47-37(33)44)49(27)18-7-6-16-45-38(52)23-11-13-24(14-12-23)39(53)46-17-20-55-22-21-54-19-15-28(50)56-36-31(42)29(40)30(41)35(51)32(36)43/h4-5,8-9,23-24,51H,2-3,6-7,10-22H2,1H3,(H2,44,47)(H,45,52)(H,46,53)
InChIKeyRIUNQRBKMGQRPH-UHFFFAOYSA-N
MW788.84 g/mol
LogP5.62
Rot. Bonds20

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

(2,3,4,6-tetrafluoro-5-hydroxyphenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 162465085) has the molecular formula C39H48F4N6O7 and a molecular weight of 788.84 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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(2,3,4,6-tetrafluoro-5-hydroxyphenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate
PubChem CID162465085
Molecular FormulaC39H48F4N6O7
Molecular Weight788.84 g/mol
Exact Mass788.35
IUPAC Name(2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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(O)c(F)c(F)c2F)CC1
InChIInChI=1S/C39H48F4N6O7/c1-2-3-10-27-48-33-34(25-8-4-5-9-26(25)47-37(33)44)49(27)18-7-6-16-45-38(52)23-11-13-24(14-12-23)39(53)46-17-20-55-22-21-54-19-15-28(50)56-36-31(42)29(40)30(41)35(51)32(36)43/h4-5,8-9,23-24,51H,2-3,6-7,10-22H2,1H3,(H2,44,47)(H,45,52)(H,46,53)
InChIKeyRIUNQRBKMGQRPH-UHFFFAOYSA-N
XLogP5.62
TPSA179.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.84
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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 (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate (CID 162465085) is (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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 (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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 (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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(O)c(F)c(F)c2F)CC1.
What is the InChIKey of (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate?
The InChIKey is RIUNQRBKMGQRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4N6O7/c1-2-3-10-27-48-33-34(25-8-4-5-9-26(25)47-37(33)44)49(27)18-7-6-16-45-38(52)23-11-13-24(14-12-23)39(53)46-17-20-55-22-21-54-19-15-28(50)56-36-31(42)29(40)30(41)35(51)32(36)43/h4-5,8-9,23-24,51H,2-3,6-7,10-22H2,1H3,(H2,44,47)(H,45,52)(H,46,53).
What are the key properties of (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 3-[2-[2-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoate?
(2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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 788.84 g/mol, XLogP of 5.62, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-5-hydroxyphenyl) 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 162465085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).