[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H21F4NO2S — CID 123250465

IUPAC[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC=CC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(CSC)c(F)c2F)C1(C)C
InChIInChI=1S/C21H21F4NO2S/c1-5-6-11(8-26)7-14-15(21(14,2)3)20(27)28-9-12-16(22)18(24)13(10-29-4)19(25)17(12)23/h5-7,14-15H,9-10H2,1-4H3
InChIKeyLNVBFVMIBCOENN-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.45
Rot. Bonds7

About [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123250465) has the molecular formula C21H21F4NO2S and a molecular weight of 427.46 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123250465
Molecular FormulaC21H21F4NO2S
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC=CC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(CSC)c(F)c2F)C1(C)C
InChIInChI=1S/C21H21F4NO2S/c1-5-6-11(8-26)7-14-15(21(14,2)3)20(27)28-9-12-16(22)18(24)13(10-29-4)19(25)17(12)23/h5-7,14-15H,9-10H2,1-4H3
InChIKeyLNVBFVMIBCOENN-UHFFFAOYSA-N
XLogP5.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123250465) is [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate is CC=CC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(CSC)c(F)c2F)C1(C)C.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LNVBFVMIBCOENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S/c1-5-6-11(8-26)7-14-15(21(14,2)3)20(27)28-9-12-16(22)18(24)13(10-29-4)19(25)17(12)23/h5-7,14-15H,9-10H2,1-4H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123250465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).