(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one

C19H19NO4 — CID 25242106

IUPAC(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(C)cc3NC2=O)cc1OC
InChIInChI=1S/C19H19NO4/c1-12-4-6-16-15(8-12)20-19(21)14(11-24-16)9-13-5-7-17(22-2)18(10-13)23-3/h4-10H,11H2,1-3H3,(H,20,21)/b14-9+
InChIKeyJNEQTUZTONTWBE-NTEUORMPSA-N
MW325.36 g/mol
LogP3.43
Rot. Bonds3

About (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one (PubChem CID 25242106) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one
PubChem CID25242106
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(C)cc3NC2=O)cc1OC
InChIInChI=1S/C19H19NO4/c1-12-4-6-16-15(8-12)20-19(21)14(11-24-16)9-13-5-7-17(22-2)18(10-13)23-3/h4-10H,11H2,1-3H3,(H,20,21)/b14-9+
InChIKeyJNEQTUZTONTWBE-NTEUORMPSA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
CID 162679170
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one
CID 6857791
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one
CID 60583195
(3E)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5,7-dimethylchromen-4-one
CID 60583292
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one
CID 134962157
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one?
The IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one (CID 25242106) is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one?
The canonical SMILES for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one is COc1ccc(/C=C2\COc3ccc(C)cc3NC2=O)cc1OC.
What is the InChIKey of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one?
The InChIKey is JNEQTUZTONTWBE-NTEUORMPSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-4-6-16-15(8-12)20-19(21)14(11-24-16)9-13-5-7-17(22-2)18(10-13)23-3/h4-10H,11H2,1-3H3,(H,20,21)/b14-9+.
What are the key properties of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one?
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one has a molecular weight of 325.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 25242106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).