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

C23H20N2O7 — CID 5262315

IUPACoxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)OCC1CCCO1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C23H20N2O7/c26-22(21-11-10-20(32-21)15-5-3-6-16(13-15)25(28)29)24-19-9-2-1-8-18(19)23(27)31-14-17-7-4-12-30-17/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,24,26)
InChIKeyVZAGHXSHPCQIFD-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.44
Rot. Bonds7

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

oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate (PubChem CID 5262315) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
PubChem CID5262315
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Nameoxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)OCC1CCCO1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C23H20N2O7/c26-22(21-11-10-20(32-21)15-5-3-6-16(13-15)25(28)29)24-19-9-2-1-8-18(19)23(27)31-14-17-7-4-12-30-17/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,24,26)
InChIKeyVZAGHXSHPCQIFD-UHFFFAOYSA-N
XLogP4.44
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262308
[(2R)-oxolan-2-yl]methyl 2-benzamidobenzoate
CID 40820524
N-(2-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1289805
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
N-(2-fluorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940584
2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17361743
oxolan-2-ylmethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 16605574
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4579830
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
N-(2,5-dichlorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110114

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
The IUPAC name of oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate (CID 5262315) is oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
The canonical SMILES for oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate is O=C(Nc1ccccc1C(=O)OCC1CCCO1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
The InChIKey is VZAGHXSHPCQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c26-22(21-11-10-20(32-21)15-5-3-6-16(13-15)25(28)29)24-19-9-2-1-8-18(19)23(27)31-14-17-7-4-12-30-17/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,24,26).
What are the key properties of oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate?
oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate has a molecular weight of 436.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 5262315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).