N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

C25H21FN4O3 — CID 110338723

IUPACN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN4O3/c26-19-9-5-18(6-10-19)16-33-20-11-7-17(8-12-20)15-27-30-24(31)14-13-23-25(32)29-22-4-2-1-3-21(22)28-23/h1-12,15H,13-14,16H2,(H,29,32)(H,30,31)/b27-15+
InChIKeyQDWBCULWAJQGOP-JFLMPSFJSA-N
MW444.47 g/mol
LogP3.72
Rot. Bonds8

About N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (PubChem CID 110338723) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
PubChem CID110338723
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC NameN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN4O3/c26-19-9-5-18(6-10-19)16-33-20-11-7-17(8-12-20)15-27-30-24(31)14-13-23-25(32)29-22-4-2-1-3-21(22)28-23/h1-12,15H,13-14,16H2,(H,29,32)(H,30,31)/b27-15+
InChIKeyQDWBCULWAJQGOP-JFLMPSFJSA-N
XLogP3.72
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
CID 110338874
N-[(E)-benzylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 6877145
[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 110509725
[4-[(E)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341147
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338901
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786973
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110340847
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339461
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538029
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786975
N-[(E)-(2-hexoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339499
N-[(Z)-furan-2-ylmethylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538062

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (CID 110338723) is N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.
What is the SMILES notation for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The canonical SMILES for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is O=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The InChIKey is QDWBCULWAJQGOP-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-19-9-5-18(6-10-19)16-33-20-11-7-17(8-12-20)15-27-30-24(31)14-13-23-25(32)29-22-4-2-1-3-21(22)28-23/h1-12,15H,13-14,16H2,(H,29,32)(H,30,31)/b27-15+.
What are the key properties of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide has a molecular weight of 444.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is sourced from PubChem (CID 110338723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).