2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one

C17H14FNO4 — CID 67608124

IUPAC2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one
SMILESCN(C)c1ccc(-c2cc(=O)c3c(F)cc(O)c(O)c3o2)cc1
InChIInChI=1S/C17H14FNO4/c1-19(2)10-5-3-9(4-6-10)14-8-12(20)15-11(18)7-13(21)16(22)17(15)23-14/h3-8,21-22H,1-2H3
InChIKeyCTICYRQLUBBVSD-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.08
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one

2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one (PubChem CID 67608124) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one
PubChem CID67608124
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one
SMILESCN(C)c1ccc(-c2cc(=O)c3c(F)cc(O)c(O)c3o2)cc1
InChIInChI=1S/C17H14FNO4/c1-19(2)10-5-3-9(4-6-10)14-8-12(20)15-11(18)7-13(21)16(22)17(15)23-14/h3-8,21-22H,1-2H3
InChIKeyCTICYRQLUBBVSD-UHFFFAOYSA-N
XLogP3.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910
2-[4-(dimethylamino)-3-fluorophenyl]-7,8-dihydroxychromen-4-one
CID 54760248
2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one
CID 67609078
5-amino-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 10564703
7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride
CID 86676736
2-[4-(dimethylamino)phenyl]-7,8-dimethoxychromen-4-one;hydrobromide
CID 66521679
2-(2,4-dihydroxy-5-methoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 102403396
5,6,7,8-tetrafluoro-2-phenylchromen-4-one
CID 91434765
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
CID 164861250
5,7-dihydroxy-2-(4-methoxyphenyl)-8-prop-1-ynylchromen-4-one
CID 175811145
[2-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl] sulfate;tetramethylazanium
CID 178046132

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one (CID 67608124) is 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one is CN(C)c1ccc(-c2cc(=O)c3c(F)cc(O)c(O)c3o2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one?
The InChIKey is CTICYRQLUBBVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-19(2)10-5-3-9(4-6-10)14-8-12(20)15-11(18)7-13(21)16(22)17(15)23-14/h3-8,21-22H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one?
2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one has a molecular weight of 315.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-fluoro-7,8-dihydroxychromen-4-one is sourced from PubChem (CID 67608124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).