(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C18H15NO4 — CID 2054595

IUPAC(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C18H15NO4/c1-23-16-7-8-17-13(11-16)5-6-14(18(17)20)9-12-3-2-4-15(10-12)19(21)22/h2-4,7-11H,5-6H2,1H3/b14-9+
InChIKeyQGEQIILWCFISKY-NTEUORMPSA-N
MW309.32 g/mol
LogP3.82
Rot. Bonds3

About (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 2054595) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID2054595
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C18H15NO4/c1-23-16-7-8-17-13(11-16)5-6-14(18(17)20)9-12-3-2-4-15(10-12)19(21)22/h2-4,7-11H,5-6H2,1H3/b14-9+
InChIKeyQGEQIILWCFISKY-NTEUORMPSA-N
XLogP3.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
(2Z)-6-methoxy-2-[(4-prop-2-enoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6066357
(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 25497272
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213

Frequently Asked Questions

What is the IUPAC name of (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 2054595) is (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is QGEQIILWCFISKY-NTEUORMPSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-16-7-8-17-13(11-16)5-6-14(18(17)20)9-12-3-2-4-15(10-12)19(21)22/h2-4,7-11H,5-6H2,1H3/b14-9+.
What are the key properties of (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 309.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2054595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).