6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one

C18H14F2O4 — CID 53405064

IUPAC6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1CCOc2ccc(F)cc21.O=C1CCc2cc(F)ccc2O1
InChIInChI=1S/2C9H7FO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2-3,5H,1,4H2;1-2,5H,3-4H2
InChIKeyNEPBMFUVWLPBNR-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.47
Rot. Bonds

About 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one

6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one (PubChem CID 53405064) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one
PubChem CID53405064
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one
SMILESO=C1CCOc2ccc(F)cc21.O=C1CCc2cc(F)ccc2O1
InChIInChI=1S/2C9H7FO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2-3,5H,1,4H2;1-2,5H,3-4H2
InChIKeyNEPBMFUVWLPBNR-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
CID 115015562
6-iodo-2,3-dihydrochromen-4-one
CID 3580262
6-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57099381
(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
CID 57156379
ethane;6-propan-2-yl-3,4-dihydrochromen-2-one
CID 154661810
3,4,6,7-tetrahydropyrano[3,2-g]chromene-2,8-dione
CID 612770
8-tert-butyl-3-fluoro-5,6-dihydrobenzo[b][1]benzoxepine
CID 70799701
2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
CID 165353041
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
6,8-difluoro-3,4-dihydrochromen-2-one
CID 83397289
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one
CID 609166

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one?
The IUPAC name of 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one (CID 53405064) is 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one is O=C1CCOc2ccc(F)cc21.O=C1CCc2cc(F)ccc2O1.
What is the InChIKey of 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one?
The InChIKey is NEPBMFUVWLPBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7FO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2-3,5H,1,4H2;1-2,5H,3-4H2.
What are the key properties of 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one?
6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one has a molecular weight of 332.30 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one is sourced from PubChem (CID 53405064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).