[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate

C31H36F2O4S — CID 161332132

IUPAC[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)sc2c1
InChIInChI=1S/C31H36F2O4S/c1-4-6-7-10-23-11-14-26(22(3)19-23)27-20-24-12-13-25(21-28(24)38-30(27)35)36-17-8-15-31(32,33)16-9-18-37-29(34)5-2/h5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3
InChIKeyXHRRXIDHEONONU-UHFFFAOYSA-N
MW542.69 g/mol
LogP8.27
Rot. Bonds15

About [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate

[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate (PubChem CID 161332132) has the molecular formula C31H36F2O4S and a molecular weight of 542.69 g/mol. Its IUPAC name is [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
PubChem CID161332132
Molecular FormulaC31H36F2O4S
Molecular Weight542.69 g/mol
Exact Mass542.23
IUPAC Name[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)sc2c1
InChIInChI=1S/C31H36F2O4S/c1-4-6-7-10-23-11-14-26(22(3)19-23)27-20-24-12-13-25(21-28(24)38-30(27)35)36-17-8-15-31(32,33)16-9-18-37-29(34)5-2/h5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3
InChIKeyXHRRXIDHEONONU-UHFFFAOYSA-N
XLogP8.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 58.27
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'}

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Related Compounds

11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one
CID 157302529
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
7-hydroxysulfanyloxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-2-one
CID 146221015
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;bis([3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate);[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] prop-2-enoate
CID 161258371
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate (CID 161332132) is [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)sc2c1.
What is the InChIKey of [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate?
The InChIKey is XHRRXIDHEONONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2O4S/c1-4-6-7-10-23-11-14-26(22(3)19-23)27-20-24-12-13-25(21-28(24)38-30(27)35)36-17-8-15-31(32,33)16-9-18-37-29(34)5-2/h5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3.
What are the key properties of [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate?
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate has a molecular weight of 542.69 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate is sourced from PubChem (CID 161332132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).