(3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate

C24H25NO8 — CID 57386298

IUPAC(3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCCOc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC
InChIInChI=1S/C24H25NO8/c1-4-29-21-13-16(14-22(30-5-2)23(21)31-6-3)15-32-24(26)20-12-11-19(33-20)17-7-9-18(10-8-17)25(27)28/h7-14H,4-6,15H2,1-3H3
InChIKeyKOODWEWNUZXFTL-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.41
Rot. Bonds11

About (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate

(3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 57386298) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID57386298
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name(3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCCOc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC
InChIInChI=1S/C24H25NO8/c1-4-29-21-13-16(14-22(30-5-2)23(21)31-6-3)15-32-24(26)20-12-11-19(33-20)17-7-9-18(10-8-17)25(27)28/h7-14H,4-6,15H2,1-3H3
InChIKeyKOODWEWNUZXFTL-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 (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate (CID 57386298) is (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate is CCOc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC.
What is the InChIKey of (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is KOODWEWNUZXFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-4-29-21-13-16(14-22(30-5-2)23(21)31-6-3)15-32-24(26)20-12-11-19(33-20)17-7-9-18(10-8-17)25(27)28/h7-14H,4-6,15H2,1-3H3.
What are the key properties of (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
(3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate 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 (3,4,5-triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 57386298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).