2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate

C18H19FO5S — CID 164597316

IUPAC2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1ccc2c(CC)c(F)c(=O)sc2c1
InChIInChI=1S/C18H19FO5S/c1-3-13-14-6-5-12(11-15(14)25-18(21)17(13)19)23-9-7-22-8-10-24-16(20)4-2/h4-6,11H,2-3,7-10H2,1H3
InChIKeyISHMVDQNIGOIRV-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.09
Rot. Bonds9

About 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate

2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate (PubChem CID 164597316) has the molecular formula C18H19FO5S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate
PubChem CID164597316
Molecular FormulaC18H19FO5S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1ccc2c(CC)c(F)c(=O)sc2c1
InChIInChI=1S/C18H19FO5S/c1-3-13-14-6-5-12(11-15(14)25-18(21)17(13)19)23-9-7-22-8-10-24-16(20)4-2/h4-6,11H,2-3,7-10H2,1H3
InChIKeyISHMVDQNIGOIRV-UHFFFAOYSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-methyl-8H-thiopyrano[2,3-f]chromen-2-one
CID 3009439
4-Hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-isopropylphenyl)sulfanyl-pyran-2-one
CID 54718683
Mls003115943
CID 330348
ethyl 5-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69526179
Ethyl 3-[6-(4-butoxy-2,3-difluorophenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 122603240
[2-[(4-Ethyl-2,5-difluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626890
[2-[(4-Ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649269
[2-[(4-Ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649440
Methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 123180484
Methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 123252469
Methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 123404193
Methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 123955111

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate (CID 164597316) is 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCOc1ccc2c(CC)c(F)c(=O)sc2c1.
What is the InChIKey of 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate?
The InChIKey is ISHMVDQNIGOIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5S/c1-3-13-14-6-5-12(11-15(14)25-18(21)17(13)19)23-9-7-22-8-10-24-16(20)4-2/h4-6,11H,2-3,7-10H2,1H3.
What are the key properties of 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate?
2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-3-fluoro-2-oxothiochromen-7-yl)oxyethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 164597316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).