chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol

C31H21F3O7 — CID 159751432

IUPACchromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc(O)ccc12.O=c1ccc2ccccc2o1.Oc1ccccc1
InChIInChI=1S/C16H9F3O4.C9H6O2.C6H6O/c17-16(18,19)23-11-4-1-9(2-5-11)13-8-22-14-7-10(20)3-6-12(14)15(13)21;10-9-6-5-7-3-1-2-4-8(7)11-9;7-6-4-2-1-3-5-6/h1-8,20H;1-6H;1-5,7H
InChIKeyNDRWHESRSJLJGM-UHFFFAOYSA-N
MW562.50 g/mol
LogP7.25
Rot. Bonds2

About chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol

chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol (PubChem CID 159751432) has the molecular formula C31H21F3O7 and a molecular weight of 562.50 g/mol. Its IUPAC name is chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol.

Molecular Properties

Compound Namechromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol
PubChem CID159751432
Molecular FormulaC31H21F3O7
Molecular Weight562.50 g/mol
Exact Mass562.12
IUPAC Namechromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc(O)ccc12.O=c1ccc2ccccc2o1.Oc1ccccc1
InChIInChI=1S/C16H9F3O4.C9H6O2.C6H6O/c17-16(18,19)23-11-4-1-9(2-5-11)13-8-22-14-7-10(20)3-6-12(14)15(13)21;10-9-6-5-7-3-1-2-4-8(7)11-9;7-6-4-2-1-3-5-6/h1-8,20H;1-6H;1-5,7H
InChIKeyNDRWHESRSJLJGM-UHFFFAOYSA-N
XLogP7.25
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 25211267
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
CID 127050507
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
7-hydroxy-3-[4-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenoxy]phenyl]chromen-4-one
CID 59021643
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898
7-(2-morpholin-4-yl-2-oxoethoxy)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
CID 121309102
Daidzein 7-Sulfate Potassium Salt
CID 169436996
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
7-hydroxy-3-naphthalen-2-yloxychromen-4-one
CID 5398531
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710836

Frequently Asked Questions

What is the IUPAC name of chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol?
The IUPAC name of chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol (CID 159751432) is chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol.
What is the SMILES notation for chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol?
The canonical SMILES for chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol is O=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc(O)ccc12.O=c1ccc2ccccc2o1.Oc1ccccc1.
What is the InChIKey of chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol?
The InChIKey is NDRWHESRSJLJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O4.C9H6O2.C6H6O/c17-16(18,19)23-11-4-1-9(2-5-11)13-8-22-14-7-10(20)3-6-12(14)15(13)21;10-9-6-5-7-3-1-2-4-8(7)11-9;7-6-4-2-1-3-5-6/h1-8,20H;1-6H;1-5,7H.
What are the key properties of chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol?
chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol has a molecular weight of 562.50 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;7-hydroxy-3-[4-(trifluoromethoxy)phenyl]chromen-4-one;phenol is sourced from PubChem (CID 159751432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).