2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one

C17H14FNO5 — CID 67891924

IUPAC2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one
SMILESCN(C)c1ccc(-c2oc3c(O)c(O)ccc3c(=O)c2F)cc1O
InChIInChI=1S/C17H14FNO5/c1-19(2)10-5-3-8(7-12(10)21)16-13(18)14(22)9-4-6-11(20)15(23)17(9)24-16/h3-7,20-21,23H,1-2H3
InChIKeyYAEVUFFVIQWXHU-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.78
Rot. Bonds2

About 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one

2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one (PubChem CID 67891924) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one
PubChem CID67891924
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one
SMILESCN(C)c1ccc(-c2oc3c(O)c(O)ccc3c(=O)c2F)cc1O
InChIInChI=1S/C17H14FNO5/c1-19(2)10-5-3-8(7-12(10)21)16-13(18)14(22)9-4-6-11(20)15(23)17(9)24-16/h3-7,20-21,23H,1-2H3
InChIKeyYAEVUFFVIQWXHU-UHFFFAOYSA-N
XLogP2.78
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

CID 5494827
CID 5494827
CID 5494828
CID 5494828
CID 5281838
CID 5281838
CID 131750990
CID 131750990
CID 9998312
CID 9998312
CID 14463129
CID 14463129
CID 5494824
CID 5494824
CID 46872915
CID 46872915
CID 155301364
CID 155301364
CID 155301374
CID 155301374
CID 44610701
CID 44610701
CID 9798626
CID 9798626

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one?
The IUPAC name of 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one (CID 67891924) is 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one?
The canonical SMILES for 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one is CN(C)c1ccc(-c2oc3c(O)c(O)ccc3c(=O)c2F)cc1O.
What is the InChIKey of 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one?
The InChIKey is YAEVUFFVIQWXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c1-19(2)10-5-3-8(7-12(10)21)16-13(18)14(22)9-4-6-11(20)15(23)17(9)24-16/h3-7,20-21,23H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one?
2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one has a molecular weight of 331.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-hydroxyphenyl]-3-fluoro-7,8-dihydroxychromen-4-one is sourced from PubChem (CID 67891924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).