methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate

C18H13ClN2O6 — CID 155933498

IUPACmethyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)C1(N)OC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O6/c1-26-17(23)18(20)15(11-2-6-12(19)7-3-11)14(16(22)27-18)10-4-8-13(9-5-10)21(24)25/h2-9H,20H2,1H3
InChIKeyFVHFZUPZFFAXLO-UHFFFAOYSA-N
MW388.76 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate

methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate (PubChem CID 155933498) has the molecular formula C18H13ClN2O6 and a molecular weight of 388.76 g/mol. Its IUPAC name is methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
PubChem CID155933498
Molecular FormulaC18H13ClN2O6
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Namemethyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)C1(N)OC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O6/c1-26-17(23)18(20)15(11-2-6-12(19)7-3-11)14(16(22)27-18)10-4-8-13(9-5-10)21(24)25/h2-9H,20H2,1H3
InChIKeyFVHFZUPZFFAXLO-UHFFFAOYSA-N
XLogP2.54
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 52.54
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
1-chloro-4-nitrobenzene;ethane
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4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 154714925
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
CID 70381437
CID 70381437
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 11749485
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate
CID 23250435

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate (CID 155933498) is methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate is COC(=O)C1(N)OC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate?
The InChIKey is FVHFZUPZFFAXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O6/c1-26-17(23)18(20)15(11-2-6-12(19)7-3-11)14(16(22)27-18)10-4-8-13(9-5-10)21(24)25/h2-9H,20H2,1H3.
What are the key properties of methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate?
methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate has a molecular weight of 388.76 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 155933498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).