N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide

C21H18FN3O4 — CID 6899506

IUPACN'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C21H18FN3O4/c1-13-2-5-16(6-3-13)24-19(26)8-9-20(27)25-23-11-14-12-29-18-7-4-15(22)10-17(18)21(14)28/h2-7,10-12H,8-9H2,1H3,(H,24,26)(H,25,27)/b23-11+
InChIKeyFMWCGRLXKGWWNZ-FOKLQQMPSA-N
MW395.39 g/mol
LogP3.11
Rot. Bonds6

About N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide

N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide (PubChem CID 6899506) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide
PubChem CID6899506
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC NameN'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C21H18FN3O4/c1-13-2-5-16(6-3-13)24-19(26)8-9-20(27)25-23-11-14-12-29-18-7-4-15(22)10-17(18)21(14)28/h2-7,10-12H,8-9H2,1H3,(H,24,26)(H,25,27)/b23-11+
InChIKeyFMWCGRLXKGWWNZ-FOKLQQMPSA-N
XLogP3.11
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.11
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

N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide
CID 71951300
4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
CID 6185657
N'-[(2-fluorophenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 4619789
2-(4-fluorophenyl)-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-6-phenylpyridine-4-carboxamide
CID 44725052
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
CID 6053974
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722794
N-(4-fluorophenyl)-N'-[(2-hydroxyphenyl)methylideneamino]butanediamide
CID 3766078
[1-[2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium
CID 4920719
4-methyl-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiadiazole-5-carboxamide
CID 44724851
N-(2,5-dimethylphenyl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860149
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4552108
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide (CID 6899506) is N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide is Cc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccc(F)cc3c2=O)cc1.
What is the InChIKey of N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide?
The InChIKey is FMWCGRLXKGWWNZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-13-2-5-16(6-3-13)24-19(26)8-9-20(27)25-23-11-14-12-29-18-7-4-15(22)10-17(18)21(14)28/h2-7,10-12H,8-9H2,1H3,(H,24,26)(H,25,27)/b23-11+.
What are the key properties of N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide?
N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide has a molecular weight of 395.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 6899506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).