3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one

C34H30N2O6 — CID 139088081

IUPAC3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1ccc[nH]c1=O)C2=O.COc1ccc2c(c1)CC/C(=C\c1ccc[nH]c1=O)C2=O
InChIInChI=1S/2C17H15NO3/c2*1-21-14-6-7-15-11(10-14)4-5-12(16(15)19)9-13-3-2-8-18-17(13)20/h2*2-3,6-10H,4-5H2,1H3,(H,18,20)/b2*12-9+
InChIKeyOXZGXYMVIMGVBB-MTTRIGNLSA-N
MW562.62 g/mol
LogP5.19
Rot. Bonds4

About 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one

3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one (PubChem CID 139088081) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
PubChem CID139088081
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Name3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1ccc[nH]c1=O)C2=O.COc1ccc2c(c1)CC/C(=C\c1ccc[nH]c1=O)C2=O
InChIInChI=1S/2C17H15NO3/c2*1-21-14-6-7-15-11(10-14)4-5-12(16(15)19)9-13-3-2-8-18-17(13)20/h2*2-3,6-10H,4-5H2,1H3,(H,18,20)/b2*12-9+
InChIKeyOXZGXYMVIMGVBB-MTTRIGNLSA-N
XLogP5.19
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
(2E)-2-[(2-ethylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 46945072
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 139088080
(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 58465465
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6219066
CID 11210966
CID 11210966
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one (CID 139088081) is 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one is COc1ccc2c(c1)CC/C(=C\c1ccc[nH]c1=O)C2=O.COc1ccc2c(c1)CC/C(=C\c1ccc[nH]c1=O)C2=O.
What is the InChIKey of 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one?
The InChIKey is OXZGXYMVIMGVBB-MTTRIGNLSA-N. The full InChI is InChI=1S/2C17H15NO3/c2*1-21-14-6-7-15-11(10-14)4-5-12(16(15)19)9-13-3-2-8-18-17(13)20/h2*2-3,6-10H,4-5H2,1H3,(H,18,20)/b2*12-9+.
What are the key properties of 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one?
3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one has a molecular weight of 562.62 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 139088081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).