N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide

C20H16FN3O6 — CID 4589073

IUPACN-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C20H16FN3O6/c1-28-15-7-13(8-16(10-15)29-2)20(25)23-22-11-14-4-6-19(30-14)12-3-5-17(21)18(9-12)24(26)27/h3-11H,1-2H3,(H,23,25)
InChIKeyQNJFCASQAGPDTF-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.78
Rot. Bonds7

About N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide

N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 4589073) has the molecular formula C20H16FN3O6 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
PubChem CID4589073
Molecular FormulaC20H16FN3O6
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC NameN-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C20H16FN3O6/c1-28-15-7-13(8-16(10-15)29-2)20(25)23-22-11-14-4-6-19(30-14)12-3-5-17(21)18(9-12)24(26)27/h3-11H,1-2H3,(H,23,25)
InChIKeyQNJFCASQAGPDTF-UHFFFAOYSA-N
XLogP3.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6109411
4-acetamido-N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5235134
4-acetamido-N-[(Z)-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6309382
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
N,N'-bis[(Z)-[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 135708521

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide (CID 4589073) is N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NN=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is QNJFCASQAGPDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O6/c1-28-15-7-13(8-16(10-15)29-2)20(25)23-22-11-14-4-6-19(30-14)12-3-5-17(21)18(9-12)24(26)27/h3-11H,1-2H3,(H,23,25).
What are the key properties of N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 413.36 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4589073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).