2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one

C21H20F2O5 — CID 177252141

IUPAC2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one
SMILESCC(C)(C)CCOc1c(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C21H20F2O5/c1-21(2,3)6-7-27-20-18(26)17-15(25)9-12(24)10-16(17)28-19(20)11-4-5-13(22)14(23)8-11/h4-5,8-10,24-25H,6-7H2,1-3H3
InChIKeySSTCOIUKHDZMOO-UHFFFAOYSA-N
MW390.38 g/mol
LogP4.96
Rot. Bonds4

About 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one

2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one (PubChem CID 177252141) has the molecular formula C21H20F2O5 and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one
PubChem CID177252141
Molecular FormulaC21H20F2O5
Molecular Weight390.38 g/mol
Exact Mass390.13
IUPAC Name2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one
SMILESCC(C)(C)CCOc1c(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C21H20F2O5/c1-21(2,3)6-7-27-20-18(26)17-15(25)9-12(24)10-16(17)28-19(20)11-4-5-13(22)14(23)8-11/h4-5,8-10,24-25H,6-7H2,1-3H3
InChIKeySSTCOIUKHDZMOO-UHFFFAOYSA-N
XLogP4.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one
CID 177252125
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
5,7-dihydroxy-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 152927752
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 139505378
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one (CID 177252141) is 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one is CC(C)(C)CCOc1c(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one?
The InChIKey is SSTCOIUKHDZMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O5/c1-21(2,3)6-7-27-20-18(26)17-15(25)9-12(24)10-16(17)28-19(20)11-4-5-13(22)14(23)8-11/h4-5,8-10,24-25H,6-7H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one?
2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one has a molecular weight of 390.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-(3,3-dimethylbutoxy)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 177252141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).