butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate

C25H27FN2O2 — CID 122470959

IUPACbutyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(C3CCCCC3)nc2c1
InChIInChI=1S/C25H27FN2O2/c1-2-3-15-30-25(29)19-11-14-21-22(16-19)28-23(17-7-5-4-6-8-17)24(27-21)18-9-12-20(26)13-10-18/h9-14,16-17H,2-8,15H2,1H3
InChIKeyZRCCTXHMFGRODN-UHFFFAOYSA-N
MW406.50 g/mol
LogP6.44
Rot. Bonds6

About butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate

butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate (PubChem CID 122470959) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate
PubChem CID122470959
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Namebutyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(C3CCCCC3)nc2c1
InChIInChI=1S/C25H27FN2O2/c1-2-3-15-30-25(29)19-11-14-21-22(16-19)28-23(17-7-5-4-6-8-17)24(27-21)18-9-12-20(26)13-10-18/h9-14,16-17H,2-8,15H2,1H3
InChIKeyZRCCTXHMFGRODN-UHFFFAOYSA-N
XLogP6.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70661315
sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide
CID 159855574
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70661278
methyl 2-(4-fluorophenyl)-3-(propylamino)quinoxaline-6-carboxylate
CID 70664870
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831399
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18230047
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
CID 143073085
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487

Frequently Asked Questions

What is the IUPAC name of butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate?
The IUPAC name of butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate (CID 122470959) is butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate?
The canonical SMILES for butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate is CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(C3CCCCC3)nc2c1.
What is the InChIKey of butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate?
The InChIKey is ZRCCTXHMFGRODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-2-3-15-30-25(29)19-11-14-21-22(16-19)28-23(17-7-5-4-6-8-17)24(27-21)18-9-12-20(26)13-10-18/h9-14,16-17H,2-8,15H2,1H3.
What are the key properties of butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate?
butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 122470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).