7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

C24H22F6O3S — CID 162619301

IUPAC7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESC/C=S(/Oc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C24H22F6O3S/c1-3-5-6-7-15-8-11-18(20(12-15)23(25,26)27)19-13-16-9-10-17(14-21(16)32-22(19)31)33-34(4-2)24(28,29)30/h4,8-14H,3,5-7H2,1-2H3
InChIKeyHTPFQBDVVVJYBB-UHFFFAOYSA-N
MW504.49 g/mol
LogP8.12
Rot. Bonds7

About 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 162619301) has the molecular formula C24H22F6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID162619301
Molecular FormulaC24H22F6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESC/C=S(/Oc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C24H22F6O3S/c1-3-5-6-7-15-8-11-18(20(12-15)23(25,26)27)19-13-16-9-10-17(14-21(16)32-22(19)31)33-34(4-2)24(28,29)30/h4,8-14H,3,5-7H2,1-2H3
InChIKeyHTPFQBDVVVJYBB-UHFFFAOYSA-N
XLogP8.12
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[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
7-[2-[[(1,1-difluoro-2-methoxyethoxy)-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl]sulfanyl-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 155262601
[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
[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
[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-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747
1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid
CID 162608823
1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
CID 153454849

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (CID 162619301) is 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is C/C=S(/Oc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1)C(F)(F)F.
What is the InChIKey of 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is HTPFQBDVVVJYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6O3S/c1-3-5-6-7-15-8-11-18(20(12-15)23(25,26)27)19-13-16-9-10-17(14-21(16)32-22(19)31)33-34(4-2)24(28,29)30/h4,8-14H,3,5-7H2,1-2H3.
What are the key properties of 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 504.49 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 162619301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).