6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one

C14H17FO4 — CID 142891579

IUPAC6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one
SMILESCC(OC(C)(C)O)C1CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C14H17FO4/c1-8(19-14(2,3)17)13-7-11(16)10-6-9(15)4-5-12(10)18-13/h4-6,8,13,17H,7H2,1-3H3
InChIKeyPJGJWBXIAZDLMI-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.29
Rot. Bonds3

About 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one

6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one (PubChem CID 142891579) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one
PubChem CID142891579
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one
SMILESCC(OC(C)(C)O)C1CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C14H17FO4/c1-8(19-14(2,3)17)13-7-11(16)10-6-9(15)4-5-12(10)18-13/h4-6,8,13,17H,7H2,1-3H3
InChIKeyPJGJWBXIAZDLMI-UHFFFAOYSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutan-2-yl)-6-fluoro-2,3-dihydrochromen-4-one
CID 114270731
6-fluoro-2-propan-2-yl-2,3-dihydrochromen-4-one
CID 114672243
(2S)-6-fluoro-2-methyl-2,3-dihydrochromen-4-one
CID 7016138
(2S)-6-fluoro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 10130516
(2R)-2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-fluoro-2,3-dihydrochromen-4-one
CID 10041383
6-fluoro-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114671977
2-(2,5-dimethylphenyl)-6-fluoro-2,3-dihydrochromen-4-one
CID 114672012
(2R)-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-2,3-dihydrochromene-2-carboxamide
CID 35339058
6-fluoro-2-(3-methylcyclohexyl)-2,3-dihydrochromen-4-one
CID 114672162
6-fluoro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672192
methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate
CID 21322002
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one (CID 142891579) is 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one is CC(OC(C)(C)O)C1CC(=O)c2cc(F)ccc2O1.
What is the InChIKey of 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one?
The InChIKey is PJGJWBXIAZDLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-8(19-14(2,3)17)13-7-11(16)10-6-9(15)4-5-12(10)18-13/h4-6,8,13,17H,7H2,1-3H3.
What are the key properties of 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one?
6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one has a molecular weight of 268.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[1-(2-hydroxypropan-2-yloxy)ethyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 142891579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).