[5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate

C24H25NO8 — CID 57385527

IUPAC[5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC
InChIInChI=1S/C24H25NO8/c1-4-29-21-13-17(14-22(30-5-2)23(21)31-6-3)24(26)32-15-19-11-12-20(33-19)16-7-9-18(10-8-16)25(27)28/h7-14H,4-6,15H2,1-3H3
InChIKeyLXHPZAKWOIYHOD-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.41
Rot. Bonds11

About [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate

[5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate (PubChem CID 57385527) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate
PubChem CID57385527
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name[5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC
InChIInChI=1S/C24H25NO8/c1-4-29-21-13-17(14-22(30-5-2)23(21)31-6-3)24(26)32-15-19-11-12-20(33-19)16-7-9-18(10-8-16)25(27)28/h7-14H,4-6,15H2,1-3H3
InChIKeyLXHPZAKWOIYHOD-UHFFFAOYSA-N
XLogP5.41
TPSA110.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate?
The IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate (CID 57385527) is [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate.
What is the SMILES notation for [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate?
The canonical SMILES for [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC.
What is the InChIKey of [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate?
The InChIKey is LXHPZAKWOIYHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-4-29-21-13-17(14-22(30-5-2)23(21)31-6-3)24(26)32-15-19-11-12-20(33-19)16-7-9-18(10-8-16)25(27)28/h7-14H,4-6,15H2,1-3H3.
What are the key properties of [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate?
[5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate has a molecular weight of 455.46 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate is sourced from PubChem (CID 57385527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).