8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

C20H17NO8 — CID 19656171

IUPAC8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCOc1ccc(-c2ccc(C=C3C(=O)OC4(CCCC4)OC3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17NO8/c1-26-12-4-6-14(16(11-12)21(24)25)17-7-5-13(27-17)10-15-18(22)28-20(29-19(15)23)8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyLYDMMVHQUUIAFD-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.62
Rot. Bonds4

About 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 19656171) has the molecular formula C20H17NO8 and a molecular weight of 399.36 g/mol. Its IUPAC name is 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID19656171
Molecular FormulaC20H17NO8
Molecular Weight399.36 g/mol
Exact Mass399.10
IUPAC Name8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCOc1ccc(-c2ccc(C=C3C(=O)OC4(CCCC4)OC3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17NO8/c1-26-12-4-6-14(16(11-12)21(24)25)17-7-5-13(27-17)10-15-18(22)28-20(29-19(15)23)8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyLYDMMVHQUUIAFD-UHFFFAOYSA-N
XLogP3.62
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 5292569
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1358751
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 20833705
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359205
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1361974
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
(4Z)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 1325019
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 19656171) is 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is COc1ccc(-c2ccc(C=C3C(=O)OC4(CCCC4)OC3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is LYDMMVHQUUIAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO8/c1-26-12-4-6-14(16(11-12)21(24)25)17-7-5-13(27-17)10-15-18(22)28-20(29-19(15)23)8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 399.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 19656171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).