2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one

C18H13FO6 — CID 169245770

IUPAC2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OC(C)(F)O4)oc2c1
InChIInChI=1S/C18H13FO6/c1-18(19)24-13-4-3-9(5-15(13)25-18)14-8-12(21)17-11(20)6-10(22-2)7-16(17)23-14/h3-8,20H,1-2H3
InChIKeyQETYIHMOABYCHH-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.59
Rot. Bonds2

About 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one

2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one (PubChem CID 169245770) has the molecular formula C18H13FO6 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one
PubChem CID169245770
Molecular FormulaC18H13FO6
Molecular Weight344.29 g/mol
Exact Mass344.07
IUPAC Name2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OC(C)(F)O4)oc2c1
InChIInChI=1S/C18H13FO6/c1-18(19)24-13-4-3-9(5-15(13)25-18)14-8-12(21)17-11(20)6-10(22-2)7-16(17)23-14/h3-8,20H,1-2H3
InChIKeyQETYIHMOABYCHH-UHFFFAOYSA-N
XLogP3.59
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
CID 169245769
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
CID 15559079
2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
CID 125350333
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
CID 5320646
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 162945926

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one?
The IUPAC name of 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one (CID 169245770) is 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one.
What is the SMILES notation for 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one?
The canonical SMILES for 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one is COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OC(C)(F)O4)oc2c1.
What is the InChIKey of 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one?
The InChIKey is QETYIHMOABYCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO6/c1-18(19)24-13-4-3-9(5-15(13)25-18)14-8-12(21)17-11(20)6-10(22-2)7-16(17)23-14/h3-8,20H,1-2H3.
What are the key properties of 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one?
2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 344.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 169245770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).