butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate

C23H22FNO4 — CID 16650910

IUPACbutyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)oc2C)cc1
InChIInChI=1S/C23H22FNO4/c1-3-4-13-28-23(27)17-7-11-19(12-8-17)25-22(26)20-14-21(29-15(20)2)16-5-9-18(24)10-6-16/h5-12,14H,3-4,13H2,1-2H3,(H,25,26)
InChIKeyCSHVQUUPEMDODW-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.60
Rot. Bonds7

About butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate

butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate (PubChem CID 16650910) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
PubChem CID16650910
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Namebutyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)oc2C)cc1
InChIInChI=1S/C23H22FNO4/c1-3-4-13-28-23(27)17-7-11-19(12-8-17)25-22(26)20-14-21(29-15(20)2)16-5-9-18(24)10-6-16/h5-12,14H,3-4,13H2,1-2H3,(H,25,26)
InChIKeyCSHVQUUPEMDODW-UHFFFAOYSA-N
XLogP5.60
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]benzoate
CID 16650811
butyl 4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]benzoate
CID 16650686
propyl 4-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 18808872
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
butyl 4-[[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]amino]benzoate
CID 100506456
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 2163924
2-methyl-N,5-bis(4-methylphenyl)furan-3-carboxamide
CID 16650715
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
CID 91683073
N-(4-butylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 16650691

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate (CID 16650910) is butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)oc2C)cc1.
What is the InChIKey of butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate?
The InChIKey is CSHVQUUPEMDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-3-4-13-28-23(27)17-7-11-19(12-8-17)25-22(26)20-14-21(29-15(20)2)16-5-9-18(24)10-6-16/h5-12,14H,3-4,13H2,1-2H3,(H,25,26).
What are the key properties of butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate?
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate has a molecular weight of 395.43 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate is sourced from PubChem (CID 16650910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).