11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate

C35H43F3O3S2 — CID 162487865

IUPAC11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=S)sc2c1
InChIInChI=1S/C35H43F3O3S2/c1-3-5-13-16-26-17-20-29(31(23-26)35(36,37)38)30-24-27-18-19-28(25-32(27)43-34(30)42)40-21-14-11-9-7-6-8-10-12-15-22-41-33(39)4-2/h4,17-20,23-25H,2-3,5-16,21-22H2,1H3
InChIKeyRCOWBTFMTXKUKX-UHFFFAOYSA-N
MW632.85 g/mol
LogP11.67
Rot. Bonds19

About 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate

11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate (PubChem CID 162487865) has the molecular formula C35H43F3O3S2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate.

Molecular Properties

Compound Name11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
PubChem CID162487865
Molecular FormulaC35H43F3O3S2
Molecular Weight632.85 g/mol
Exact Mass632.26
IUPAC Name11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=S)sc2c1
InChIInChI=1S/C35H43F3O3S2/c1-3-5-13-16-26-17-20-29(31(23-26)35(36,37)38)30-24-27-18-19-28(25-32(27)43-34(30)42)40-21-14-11-9-7-6-8-10-12-15-22-41-33(39)4-2/h4,17-20,23-25H,2-3,5-16,21-22H2,1H3
InChIKeyRCOWBTFMTXKUKX-UHFFFAOYSA-N
XLogP11.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one
CID 146221015
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[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
[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 137419496
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate?
The IUPAC name of 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate (CID 162487865) is 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate.
What is the SMILES notation for 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate?
The canonical SMILES for 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=S)sc2c1.
What is the InChIKey of 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate?
The InChIKey is RCOWBTFMTXKUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O3S2/c1-3-5-13-16-26-17-20-29(31(23-26)35(36,37)38)30-24-27-18-19-28(25-32(27)43-34(30)42)40-21-14-11-9-7-6-8-10-12-15-22-41-33(39)4-2/h4,17-20,23-25H,2-3,5-16,21-22H2,1H3.
What are the key properties of 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate?
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate has a molecular weight of 632.85 g/mol, XLogP of 11.67, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate is sourced from PubChem (CID 162487865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).