(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one

C15H19NO2 — CID 12789550

IUPAC(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one
SMILESCCN(/C=C1\CCOc2ccccc2C1=O)CC
InChIInChI=1S/C15H19NO2/c1-3-16(4-2)11-12-9-10-18-14-8-6-5-7-13(14)15(12)17/h5-8,11H,3-4,9-10H2,1-2H3/b12-11+
InChIKeyJYKZOCNQHCNACA-VAWYXSNFSA-N
MW245.32 g/mol
LogP2.88
Rot. Bonds3

About (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one

(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 12789550) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one
PubChem CID12789550
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one
SMILESCCN(/C=C1\CCOc2ccccc2C1=O)CC
InChIInChI=1S/C15H19NO2/c1-3-16(4-2)11-12-9-10-18-14-8-6-5-7-13(14)15(12)17/h5-8,11H,3-4,9-10H2,1-2H3/b12-11+
InChIKeyJYKZOCNQHCNACA-VAWYXSNFSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one
CID 12826504
N,N-bis[(E)-2,3-dihydrochromen-4-ylidenemethyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]aniline
CID 59951443
(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 82249490
2,3-dihydro-1-benzofuran;ethane;propane
CID 91022099
3-[(diethoxyphosphinothioyldiazenyl)methylidene]chromen-4-one
CID 91129660
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
(3E)-3-(cyclohexylmethylidene)chromen-4-one
CID 135076028
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(2E)-2-(2,3-dihydrochromen-4-ylidene)propanoic acid
CID 131557201

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one (CID 12789550) is (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one is CCN(/C=C1\CCOc2ccccc2C1=O)CC.
What is the InChIKey of (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is JYKZOCNQHCNACA-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-16(4-2)11-12-9-10-18-14-8-6-5-7-13(14)15(12)17/h5-8,11H,3-4,9-10H2,1-2H3/b12-11+.
What are the key properties of (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one?
(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 245.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 12789550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).