ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

C19H17FO3S — CID 3153501

IUPACethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C19H17FO3S/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3
InChIKeyOJSNWNBFTVZHNE-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.21
Rot. Bonds4

About ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate

ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 3153501) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID3153501
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Nameethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C19H17FO3S/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3
InChIKeyOJSNWNBFTVZHNE-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41098744
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798552
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl (1S,6S)-4-(4-ethylphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 124845326
ethyl (1R,6S)-6-(4-ethylphenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798640
ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 11391819
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 3153501) is ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is OJSNWNBFTVZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3153501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).