7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

C22H21F3O3 — CID 166685930

IUPAC7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OC)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3O3/c1-3-4-5-6-14-7-10-17(19(11-14)22(23,24)25)18-12-15-8-9-16(27-2)13-20(15)28-21(18)26/h7-13H,3-6H2,1-2H3
InChIKeyFFIKEMVTAUTEHU-UHFFFAOYSA-N
MW390.40 g/mol
LogP6.22
Rot. Bonds6

About 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 166685930) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID166685930
Molecular FormulaC22H21F3O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OC)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3O3/c1-3-4-5-6-14-7-10-17(19(11-14)22(23,24)25)18-12-15-8-9-16(27-2)13-20(15)28-21(18)26/h7-13H,3-6H2,1-2H3
InChIKeyFFIKEMVTAUTEHU-UHFFFAOYSA-N
XLogP6.22
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 162619301
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
CID 155262382
[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155262468
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 155262601
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262656
[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262587
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
CID 126596678

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (CID 166685930) is 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is CCCCCc1ccc(-c2cc3ccc(OC)cc3oc2=O)c(C(F)(F)F)c1.
What is the InChIKey of 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is FFIKEMVTAUTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-3-4-5-6-14-7-10-17(19(11-14)22(23,24)25)18-12-15-8-9-16(27-2)13-20(15)28-21(18)26/h7-13H,3-6H2,1-2H3.
What are the key properties of 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 390.40 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 166685930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).