butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate

C22H20N2O6 — CID 5262308

IUPACbutyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H20N2O6/c1-2-3-13-29-22(26)17-9-4-5-10-18(17)23-21(25)20-12-11-19(30-20)15-7-6-8-16(14-15)24(27)28/h4-12,14H,2-3,13H2,1H3,(H,23,25)
InChIKeyYUUBIXDAUAXOQB-UHFFFAOYSA-N
MW408.41 g/mol
LogP5.06
Rot. Bonds8

About butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate

butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate (PubChem CID 5262308) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
PubChem CID5262308
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namebutyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H20N2O6/c1-2-3-13-29-22(26)17-9-4-5-10-18(17)23-21(25)20-12-11-19(30-20)15-7-6-8-16(14-15)24(27)28/h4-12,14H,2-3,13H2,1H3,(H,23,25)
InChIKeyYUUBIXDAUAXOQB-UHFFFAOYSA-N
XLogP5.06
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262315
N-(2-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1289805
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
N-(2-fluorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940584
butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
CID 108514685
N-(4-methoxy-2-nitrophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 3588829
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
butyl 2-[(3-methoxycarbonylbenzoyl)amino]benzoate
CID 108786656
N-(2-methylquinolin-8-yl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 15987569
N-(2,5-dichlorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110114
N-(2-fluoro-4-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 2233721

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
The IUPAC name of butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate (CID 5262308) is butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
The canonical SMILES for butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
The InChIKey is YUUBIXDAUAXOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-2-3-13-29-22(26)17-9-4-5-10-18(17)23-21(25)20-12-11-19(30-20)15-7-6-8-16(14-15)24(27)28/h4-12,14H,2-3,13H2,1H3,(H,23,25).
What are the key properties of butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate has a molecular weight of 408.41 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 5262308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).