ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate

C20H18N2O6 — CID 73355311

IUPACethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2ccco2)c([N+](=O)[O-])c1N
InChIInChI=1S/C20H18N2O6/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3
InChIKeyDRDJBIUIYVQXIG-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate

ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate (PubChem CID 73355311) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate
PubChem CID73355311
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nameethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2ccco2)c([N+](=O)[O-])c1N
InChIInChI=1S/C20H18N2O6/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3
InChIKeyDRDJBIUIYVQXIG-UHFFFAOYSA-N
XLogP4.29
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate?
The IUPAC name of ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate (CID 73355311) is ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate is CCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2ccco2)c([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate?
The InChIKey is DRDJBIUIYVQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate?
ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate has a molecular weight of 382.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate is sourced from PubChem (CID 73355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).