ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate

C26H28FNO4S — CID 139092711

IUPACethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
SMILESCCOC(=O)c1ccc(/C(F)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@H]32)cc1
InChIInChI=1S/C26H28FNO4S/c1-3-32-26(29)20-12-10-19(11-13-20)25(27)24-17-28(16-21-6-4-5-7-23(21)24)33(30,31)22-14-8-18(2)9-15-22/h6,8-15,23H,3-5,7,16-17H2,1-2H3/b25-24+/t23-/m1/s1
InChIKeyZFDBGNMPSNOZKS-QTSZRPRMSA-N
MW469.58 g/mol
LogP5.28
Rot. Bonds5

About ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate

ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate (PubChem CID 139092711) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
PubChem CID139092711
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Nameethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate
SMILESCCOC(=O)c1ccc(/C(F)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@H]32)cc1
InChIInChI=1S/C26H28FNO4S/c1-3-32-26(29)20-12-10-19(11-13-20)25(27)24-17-28(16-21-6-4-5-7-23(21)24)33(30,31)22-14-8-18(2)9-15-22/h6,8-15,23H,3-5,7,16-17H2,1-2H3/b25-24+/t23-/m1/s1
InChIKeyZFDBGNMPSNOZKS-QTSZRPRMSA-N
XLogP5.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate?
The IUPAC name of ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate (CID 139092711) is ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate.
What is the SMILES notation for ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate?
The canonical SMILES for ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate is CCOC(=O)c1ccc(/C(F)=C2/CN(S(=O)(=O)c3ccc(C)cc3)CC3=CCCC[C@H]32)cc1.
What is the InChIKey of ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate?
The InChIKey is ZFDBGNMPSNOZKS-QTSZRPRMSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-3-32-26(29)20-12-10-19(11-13-20)25(27)24-17-28(16-21-6-4-5-7-23(21)24)33(30,31)22-14-8-18(2)9-15-22/h6,8-15,23H,3-5,7,16-17H2,1-2H3/b25-24+/t23-/m1/s1.
What are the key properties of ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate?
ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate has a molecular weight of 469.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-[(4aR)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinolin-4-ylidene]-fluoromethyl]benzoate is sourced from PubChem (CID 139092711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).