5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one

C17H13NO7 — CID 4058017

IUPAC5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
SMILESCOc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])o3)C(=O)O2)cc1OC
InChIInChI=1S/C17H13NO7/c1-22-13-5-3-10(8-15(13)23-2)14-9-11(17(19)25-14)7-12-4-6-16(24-12)18(20)21/h3-9H,1-2H3
InChIKeyLVRDRMWLTHHRPC-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.19
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one

5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one (PubChem CID 4058017) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
PubChem CID4058017
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
SMILESCOc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])o3)C(=O)O2)cc1OC
InChIInChI=1S/C17H13NO7/c1-22-13-5-3-10(8-15(13)23-2)14-9-11(17(19)25-14)7-12-4-6-16(24-12)18(20)21/h3-9H,1-2H3
InChIKeyLVRDRMWLTHHRPC-UHFFFAOYSA-N
XLogP3.19
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 795115
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 5497543
N-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 71329734
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
(4Z)-2-(4-methoxyphenyl)-4-[(5-nitrofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 9312682
(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258161
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2256899

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one (CID 4058017) is 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one is COc1ccc(C2=CC(=Cc3ccc([N+](=O)[O-])o3)C(=O)O2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
The InChIKey is LVRDRMWLTHHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7/c1-22-13-5-3-10(8-15(13)23-2)14-9-11(17(19)25-14)7-12-4-6-16(24-12)18(20)21/h3-9H,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one?
5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one has a molecular weight of 343.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one is sourced from PubChem (CID 4058017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).