2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile

C20H16FNO4 — CID 24650441

IUPAC2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\CCOc3ccc(F)cc3C2=O)ccc1OCC#N
InChIInChI=1S/C20H16FNO4/c1-24-19-11-13(2-4-18(19)26-9-7-22)10-14-6-8-25-17-5-3-15(21)12-16(17)20(14)23/h2-5,10-12H,6,8-9H2,1H3/b14-10+
InChIKeyCHZWLQNZKXMFFD-GXDHUFHOSA-N
MW353.35 g/mol
LogP3.79
Rot. Bonds4

About 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 24650441) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID24650441
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C2\CCOc3ccc(F)cc3C2=O)ccc1OCC#N
InChIInChI=1S/C20H16FNO4/c1-24-19-11-13(2-4-18(19)26-9-7-22)10-14-6-8-25-17-5-3-15(21)12-16(17)20(14)23/h2-5,10-12H,6,8-9H2,1H3/b14-10+
InChIKeyCHZWLQNZKXMFFD-GXDHUFHOSA-N
XLogP3.79
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile 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

(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
CID 24650439
(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 94189241
(4E)-7-fluoro-4-[(3-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650425
(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650428
2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 135548501
(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
CID 7945746
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9076523
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126206657
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one
CID 6857791
(2-bromo-4-fluorophenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42489201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile (CID 24650441) is 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C2\CCOc3ccc(F)cc3C2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is CHZWLQNZKXMFFD-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-24-19-11-13(2-4-18(19)26-9-7-22)10-14-6-8-25-17-5-3-15(21)12-16(17)20(14)23/h2-5,10-12H,6,8-9H2,1H3/b14-10+.
What are the key properties of 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 353.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 24650441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).