1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane

C28H31F5N2O2S — CID 157038113

IUPAC1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane
SMILESC=C/C=C\C=C(/C)Oc1cnc(-c2cc(/C=C\C)c(C(C)=O)cn2)c(SCC)c1.CCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H26N2O2S.C4H5F5/c1-6-9-10-12-17(4)28-20-14-23(29-8-3)24(26-15-20)22-13-19(11-7-2)21(16-25-22)18(5)27;1-2-3(5,6)4(7,8)9/h6-7,9-16H,1,8H2,2-5H3;2H2,1H3/b10-9-,11-7-,17-12+;
InChIKeyNOKZHKBWPCLTNW-LKVBIYGHSA-N
MW554.63 g/mol
LogP9.11
Rot. Bonds10

About 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane

1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane (PubChem CID 157038113) has the molecular formula C28H31F5N2O2S and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane.

Molecular Properties

Compound Name1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane
PubChem CID157038113
Molecular FormulaC28H31F5N2O2S
Molecular Weight554.63 g/mol
Exact Mass554.20
IUPAC Name1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane
SMILESC=C/C=C\C=C(/C)Oc1cnc(-c2cc(/C=C\C)c(C(C)=O)cn2)c(SCC)c1.CCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H26N2O2S.C4H5F5/c1-6-9-10-12-17(4)28-20-14-23(29-8-3)24(26-15-20)22-13-19(11-7-2)21(16-25-22)18(5)27;1-2-3(5,6)4(7,8)9/h6-7,9-16H,1,8H2,2-5H3;2H2,1H3/b10-9-,11-7-,17-12+;
InChIKeyNOKZHKBWPCLTNW-LKVBIYGHSA-N
XLogP9.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2-trifluoropropoxy)pyridine
CID 134166728
ethyl 4-[(E)-prop-1-enyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 171780616
2-(3-ethylsulfanyl-5-methoxy-2-pyridinyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 166978580
2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
CID 146467207
2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156895221
6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
CID 156895189
3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
CID 166964946
1-(4-chloro-2-prop-1-enylphenyl)ethanone
CID 77442507
1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
CID 121320656
2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 154691519
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
3-[(5-ethylsulfanyl-6-prop-1-en-2-yl-3-pyridinyl)oxy]cyclobutan-1-one
CID 142460973

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane?
The IUPAC name of 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane (CID 157038113) is 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane.
What is the SMILES notation for 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane?
The canonical SMILES for 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane is C=C/C=C\C=C(/C)Oc1cnc(-c2cc(/C=C\C)c(C(C)=O)cn2)c(SCC)c1.CCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane?
The InChIKey is NOKZHKBWPCLTNW-LKVBIYGHSA-N. The full InChI is InChI=1S/C24H26N2O2S.C4H5F5/c1-6-9-10-12-17(4)28-20-14-23(29-8-3)24(26-15-20)22-13-19(11-7-2)21(16-25-22)18(5)27;1-2-3(5,6)4(7,8)9/h6-7,9-16H,1,8H2,2-5H3;2H2,1H3/b10-9-,11-7-,17-12+;.
What are the key properties of 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane?
1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane has a molecular weight of 554.63 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane is sourced from PubChem (CID 157038113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).