tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid

C50H54F2N4O6 — CID 160853026

IUPACtert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid
SMILESCC(C)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.CC(C)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C27H31FN2O3.C23H23FN2O3/c1-17(2)26(32)19-12-15-21-23(16-19)29-22(8-6-7-9-24(31)33-27(3,4)5)25(30-21)18-10-13-20(28)14-11-18;1-14(2)23(29)16-9-12-18-20(13-16)25-19(5-3-4-6-21(27)28)22(26-18)15-7-10-17(24)11-8-15/h10-17H,6-9H2,1-5H3;7-14H,3-6H2,1-2H3,(H,27,28)
InChIKeySJMWEFKISWCBLT-UHFFFAOYSA-N
MW845.00 g/mol
LogP11.40
Rot. Bonds16

About tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid

tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 160853026) has the molecular formula C50H54F2N4O6 and a molecular weight of 845.00 g/mol. Its IUPAC name is tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Nametert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid
PubChem CID160853026
Molecular FormulaC50H54F2N4O6
Molecular Weight845.00 g/mol
Exact Mass844.40
IUPAC Nametert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid
SMILESCC(C)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.CC(C)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C27H31FN2O3.C23H23FN2O3/c1-17(2)26(32)19-12-15-21-23(16-19)29-22(8-6-7-9-24(31)33-27(3,4)5)25(30-21)18-10-13-20(28)14-11-18;1-14(2)23(29)16-9-12-18-20(13-16)25-19(5-3-4-6-21(27)28)22(26-18)15-7-10-17(24)11-8-15/h10-17H,6-9H2,1-5H3;7-14H,3-6H2,1-2H3,(H,27,28)
InChIKeySJMWEFKISWCBLT-UHFFFAOYSA-N
XLogP11.40
TPSA149.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.00
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid?
The IUPAC name of tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid (CID 160853026) is tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid is CC(C)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.CC(C)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid?
The InChIKey is SJMWEFKISWCBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3.C23H23FN2O3/c1-17(2)26(32)19-12-15-21-23(16-19)29-22(8-6-7-9-24(31)33-27(3,4)5)25(30-21)18-10-13-20(28)14-11-18;1-14(2)23(29)16-9-12-18-20(13-16)25-19(5-3-4-6-21(27)28)22(26-18)15-7-10-17(24)11-8-15/h10-17H,6-9H2,1-5H3;7-14H,3-6H2,1-2H3,(H,27,28).
What are the key properties of tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid?
tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 845.00 g/mol, XLogP of 11.40, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(2-methylpropanoyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 160853026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).