ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate

C22H23FO7S — CID 66789931

IUPACethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1oc(C2CCS(=O)(=O)CC2)cc1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FO7S/c1-2-29-22(26)19(25)13-18(24)21-16(11-14-3-5-17(23)6-4-14)12-20(30-21)15-7-9-31(27,28)10-8-15/h3-6,12-13,15,24H,2,7-11H2,1H3
InChIKeyUPQSFCCMTLDPLY-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.33
Rot. Bonds7

About ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 66789931) has the molecular formula C22H23FO7S and a molecular weight of 450.48 g/mol. Its IUPAC name is ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID66789931
Molecular FormulaC22H23FO7S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Nameethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1oc(C2CCS(=O)(=O)CC2)cc1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FO7S/c1-2-29-22(26)19(25)13-18(24)21-16(11-14-3-5-17(23)6-4-14)12-20(30-21)15-7-9-31(27,28)10-8-15/h3-6,12-13,15,24H,2,7-11H2,1H3
InChIKeyUPQSFCCMTLDPLY-UHFFFAOYSA-N
XLogP3.33
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 66789931) is ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1oc(C2CCS(=O)(=O)CC2)cc1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is UPQSFCCMTLDPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO7S/c1-2-29-22(26)19(25)13-18(24)21-16(11-14-3-5-17(23)6-4-14)12-20(30-21)15-7-9-31(27,28)10-8-15/h3-6,12-13,15,24H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 450.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1,1-dioxothian-4-yl)-3-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 66789931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).