ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate

C23H26F2O4S — CID 90877549

IUPACethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate
SMILESCCOC(=O)C(CSC(=O)C1CC(c2ccc(F)cc2F)=CC=C1CC)CC(C)=O
InChIInChI=1S/C23H26F2O4S/c1-4-15-6-7-16(19-9-8-18(24)12-21(19)25)11-20(15)23(28)30-13-17(10-14(3)26)22(27)29-5-2/h6-9,12,17,20H,4-5,10-11,13H2,1-3H3
InChIKeyDOUVGWITOFZKQN-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.12
Rot. Bonds9

About ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate

ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate (PubChem CID 90877549) has the molecular formula C23H26F2O4S and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate
PubChem CID90877549
Molecular FormulaC23H26F2O4S
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Nameethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate
SMILESCCOC(=O)C(CSC(=O)C1CC(c2ccc(F)cc2F)=CC=C1CC)CC(C)=O
InChIInChI=1S/C23H26F2O4S/c1-4-15-6-7-16(19-9-8-18(24)12-21(19)25)11-20(15)23(28)30-13-17(10-14(3)26)22(27)29-5-2/h6-9,12,17,20H,4-5,10-11,13H2,1-3H3
InChIKeyDOUVGWITOFZKQN-UHFFFAOYSA-N
XLogP5.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate?
The IUPAC name of ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate (CID 90877549) is ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate.
What is the SMILES notation for ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate?
The canonical SMILES for ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate is CCOC(=O)C(CSC(=O)C1CC(c2ccc(F)cc2F)=CC=C1CC)CC(C)=O.
What is the InChIKey of ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate?
The InChIKey is DOUVGWITOFZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O4S/c1-4-15-6-7-16(19-9-8-18(24)12-21(19)25)11-20(15)23(28)30-13-17(10-14(3)26)22(27)29-5-2/h6-9,12,17,20H,4-5,10-11,13H2,1-3H3.
What are the key properties of ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate?
ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate has a molecular weight of 436.52 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2,4-difluorophenyl)-2-ethylcyclohexa-2,4-diene-1-carbonyl]sulfanylmethyl]-4-oxopentanoate is sourced from PubChem (CID 90877549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).