ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate

C25H27FO4S — CID 163964995

IUPACethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2c(C)cc(/C=C(\F)C(=O)c3ccc(SC)cc3)cc2C)CCC1
InChIInChI=1S/C25H27FO4S/c1-5-29-24(28)25(11-6-12-25)30-23-16(2)13-18(14-17(23)3)15-21(26)22(27)19-7-9-20(31-4)10-8-19/h7-10,13-15H,5-6,11-12H2,1-4H3/b21-15-
InChIKeySKXOHYJCPVMOGY-QNGOZBTKSA-N
MW442.55 g/mol
LogP6.08
Rot. Bonds8

About ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate

ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate (PubChem CID 163964995) has the molecular formula C25H27FO4S and a molecular weight of 442.55 g/mol. Its IUPAC name is ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate
PubChem CID163964995
Molecular FormulaC25H27FO4S
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Nameethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2c(C)cc(/C=C(\F)C(=O)c3ccc(SC)cc3)cc2C)CCC1
InChIInChI=1S/C25H27FO4S/c1-5-29-24(28)25(11-6-12-25)30-23-16(2)13-18(14-17(23)3)15-21(26)22(27)19-7-9-20(31-4)10-8-19/h7-10,13-15H,5-6,11-12H2,1-4H3/b21-15-
InChIKeySKXOHYJCPVMOGY-QNGOZBTKSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate (CID 163964995) is ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate is CCOC(=O)C1(Oc2c(C)cc(/C=C(\F)C(=O)c3ccc(SC)cc3)cc2C)CCC1.
What is the InChIKey of ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate?
The InChIKey is SKXOHYJCPVMOGY-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H27FO4S/c1-5-29-24(28)25(11-6-12-25)30-23-16(2)13-18(14-17(23)3)15-21(26)22(27)19-7-9-20(31-4)10-8-19/h7-10,13-15H,5-6,11-12H2,1-4H3/b21-15-.
What are the key properties of ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate?
ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(Z)-2-fluoro-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 163964995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).