5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one

C17H13FO4 — CID 141110226

IUPAC5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(-c3ccc(O)c(CO)c3)c(=O)c2c1F
InChIInChI=1S/C17H13FO4/c1-9-2-5-14-15(16(9)18)17(21)12(8-22-14)10-3-4-13(20)11(6-10)7-19/h2-6,8,19-20H,7H2,1H3
InChIKeyAMDUBVVMGPBLBQ-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.11
Rot. Bonds2

About 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one

5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one (PubChem CID 141110226) has the molecular formula C17H13FO4 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
PubChem CID141110226
Molecular FormulaC17H13FO4
Molecular Weight300.29 g/mol
Exact Mass300.08
IUPAC Name5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(-c3ccc(O)c(CO)c3)c(=O)c2c1F
InChIInChI=1S/C17H13FO4/c1-9-2-5-14-15(16(9)18)17(21)12(8-22-14)10-3-4-13(20)11(6-10)7-19/h2-6,8,19-20H,7H2,1H3
InChIKeyAMDUBVVMGPBLBQ-UHFFFAOYSA-N
XLogP3.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
CID 141110262
3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
CID 141110271
3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
CID 141110272
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-6-(3-methylbut-3-enyl)chromen-4-one
CID 156697740
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
CID 11013649
CID 66722646
CID 66722646
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
CID 121449503
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one?
The IUPAC name of 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one (CID 141110226) is 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one.
What is the SMILES notation for 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one?
The canonical SMILES for 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one is Cc1ccc2occ(-c3ccc(O)c(CO)c3)c(=O)c2c1F.
What is the InChIKey of 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one?
The InChIKey is AMDUBVVMGPBLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4/c1-9-2-5-14-15(16(9)18)17(21)12(8-22-14)10-3-4-13(20)11(6-10)7-19/h2-6,8,19-20H,7H2,1H3.
What are the key properties of 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one?
5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one has a molecular weight of 300.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one is sourced from PubChem (CID 141110226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).