6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one

C14H13F3O6 — CID 101038427

IUPAC6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(OCCO)c(OCCO)cc2o1
InChIInChI=1S/C14H13F3O6/c15-14(16,17)9-6-13(20)23-10-7-12(22-4-2-19)11(5-8(9)10)21-3-1-18/h5-7,18-19H,1-4H2
InChIKeyFDMPQKFZAOZRFZ-UHFFFAOYSA-N
MW334.25 g/mol
LogP1.55
Rot. Bonds6

About 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one

6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one (PubChem CID 101038427) has the molecular formula C14H13F3O6 and a molecular weight of 334.25 g/mol. Its IUPAC name is 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one
PubChem CID101038427
Molecular FormulaC14H13F3O6
Molecular Weight334.25 g/mol
Exact Mass334.07
IUPAC Name6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(OCCO)c(OCCO)cc2o1
InChIInChI=1S/C14H13F3O6/c15-14(16,17)9-6-13(20)23-10-7-12(22-4-2-19)11(5-8(9)10)21-3-1-18/h5-7,18-19H,1-4H2
InChIKeyFDMPQKFZAOZRFZ-UHFFFAOYSA-N
XLogP1.55
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
CID 172641247
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
5-(trifluoromethyl)furo[3,2-g]chromen-7-one
CID 25169057
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-(2-propoxyphenyl)acetamide
CID 24581655
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one
CID 159075994
2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-propan-2-ylacetamide
CID 29405533
7-ethynyl-4-(trifluoromethyl)chromen-2-one
CID 87898812

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one (CID 101038427) is 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2cc(OCCO)c(OCCO)cc2o1.
What is the InChIKey of 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is FDMPQKFZAOZRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O6/c15-14(16,17)9-6-13(20)23-10-7-12(22-4-2-19)11(5-8(9)10)21-3-1-18/h5-7,18-19H,1-4H2.
What are the key properties of 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one?
6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 334.25 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 101038427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).