(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one

C19H15FO4 — CID 86851377

IUPAC(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one
SMILESO=C1/C(=C/c2cccc3c2OCCCO3)COc2c(F)cccc21
InChIInChI=1S/C19H15FO4/c20-15-6-2-5-14-17(21)13(11-24-19(14)15)10-12-4-1-7-16-18(12)23-9-3-8-22-16/h1-2,4-7,10H,3,8-9,11H2/b13-10+
InChIKeyLKVWPMXVHRJJEF-JLHYYAGUSA-N
MW326.32 g/mol
LogP3.65
Rot. Bonds1

About (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one

(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one (PubChem CID 86851377) has the molecular formula C19H15FO4 and a molecular weight of 326.32 g/mol. Its IUPAC name is (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one.

Molecular Properties

Compound Name(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one
PubChem CID86851377
Molecular FormulaC19H15FO4
Molecular Weight326.32 g/mol
Exact Mass326.10
IUPAC Name(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one
SMILESO=C1/C(=C/c2cccc3c2OCCCO3)COc2c(F)cccc21
InChIInChI=1S/C19H15FO4/c20-15-6-2-5-14-17(21)13(11-24-19(14)15)10-12-4-1-7-16-18(12)23-9-3-8-22-16/h1-2,4-7,10H,3,8-9,11H2/b13-10+
InChIKeyLKVWPMXVHRJJEF-JLHYYAGUSA-N
XLogP3.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-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

(3E)-8-fluoro-3-(pyridin-3-ylmethylidene)chromen-4-one
CID 51095109
(3E)-3-benzylidene-8-chlorochromen-4-one
CID 16637322
(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid
CID 82242278
3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
8-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
CID 47393792
(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
CID 139083777
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 47061429
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
(3E)-8-methoxy-3-[(2-prop-2-enoxyphenyl)methylidene]chromen-4-one
CID 86842499
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 1253266

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one?
The IUPAC name of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one (CID 86851377) is (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one.
What is the SMILES notation for (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one?
The canonical SMILES for (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one is O=C1/C(=C/c2cccc3c2OCCCO3)COc2c(F)cccc21.
What is the InChIKey of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one?
The InChIKey is LKVWPMXVHRJJEF-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H15FO4/c20-15-6-2-5-14-17(21)13(11-24-19(14)15)10-12-4-1-7-16-18(12)23-9-3-8-22-16/h1-2,4-7,10H,3,8-9,11H2/b13-10+.
What are the key properties of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one?
(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one has a molecular weight of 326.32 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylidene)-8-fluorochromen-4-one is sourced from PubChem (CID 86851377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).