2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H23ClFN5O2 — CID 118463705

IUPAC2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OCc3ccc(Cl)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H23ClFN5O2/c29-21-8-3-18(4-9-21)17-37-28-26(19-5-10-22(30)11-6-19)34-24-16-20(7-12-23(24)35-28)27(36)33-13-1-2-25-31-14-15-32-25/h3-12,14-16H,1-2,13,17H2,(H,31,32)(H,33,36)
InChIKeyKOTDGCOXQOXERU-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.75
Rot. Bonds9

About 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463705) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463705
Molecular FormulaC28H23ClFN5O2
Molecular Weight515.98 g/mol
Exact Mass515.15
IUPAC Name2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OCc3ccc(Cl)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H23ClFN5O2/c29-21-8-3-18(4-9-21)17-37-28-26(19-5-10-22(30)11-6-19)34-24-16-20(7-12-23(24)35-28)27(36)33-13-1-2-25-31-14-15-32-25/h3-12,14-16H,1-2,13,17H2,(H,31,32)(H,33,36)
InChIKeyKOTDGCOXQOXERU-UHFFFAOYSA-N
XLogP5.75
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463705) is 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(OCc3ccc(Cl)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is KOTDGCOXQOXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c29-21-8-3-18(4-9-21)17-37-28-26(19-5-10-22(30)11-6-19)34-24-16-20(7-12-23(24)35-28)27(36)33-13-1-2-25-31-14-15-32-25/h3-12,14-16H,1-2,13,17H2,(H,31,32)(H,33,36).
What are the key properties of 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).