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

C21H19NO8 — CID 57386043

IUPAC(3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCOc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H19NO8/c1-26-18-10-13(11-19(27-2)20(18)28-3)12-29-21(23)17-9-8-16(30-17)14-4-6-15(7-5-14)22(24)25/h4-11H,12H2,1-3H3
InChIKeySPLKSOTTYMBHHI-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.24
Rot. Bonds8

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

(3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 57386043) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID57386043
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name(3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCOc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H19NO8/c1-26-18-10-13(11-19(27-2)20(18)28-3)12-29-21(23)17-9-8-16(30-17)14-4-6-15(7-5-14)22(24)25/h4-11H,12H2,1-3H3
InChIKeySPLKSOTTYMBHHI-UHFFFAOYSA-N
XLogP4.24
TPSA110.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.24
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-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate (CID 57386043) is (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate is COc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is SPLKSOTTYMBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-26-18-10-13(11-19(27-2)20(18)28-3)12-29-21(23)17-9-8-16(30-17)14-4-6-15(7-5-14)22(24)25/h4-11H,12H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate?
(3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 413.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 57386043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).