trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H23F4NO4 — CID 88902523

IUPACtrans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C(C)OC(C(=C)C#N)[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
InChIInChI=1S/C22H23F4NO4/c1-10(2)31-20(11(3)7-27)14-15(22(14,4)5)21(28)30-9-13-18(25)16(23)12(8-29-6)17(24)19(13)26/h14-15,20H,1,3,8-9H2,2,4-6H3/t14-,15-,20?/m0/s1
InChIKeyVKACBBFEQWLKHW-HGUAOMBGSA-N
MW441.42 g/mol
LogP4.70
Rot. Bonds9

About trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88902523) has the molecular formula C22H23F4NO4 and a molecular weight of 441.42 g/mol. Its IUPAC name is trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88902523
Molecular FormulaC22H23F4NO4
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Nametrans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C(C)OC(C(=C)C#N)[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
InChIInChI=1S/C22H23F4NO4/c1-10(2)31-20(11(3)7-27)14-15(22(14,4)5)21(28)30-9-13-18(25)16(23)12(8-29-6)17(24)19(13)26/h14-15,20H,1,3,8-9H2,2,4-6H3/t14-,15-,20?/m0/s1
InChIKeyVKACBBFEQWLKHW-HGUAOMBGSA-N
XLogP4.70
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141238676
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 3-(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173167742
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate
CID 141247458
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 91233037
cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53466752
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 175504935
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 58193085
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(Z)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88558867
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 86652078
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88558868
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 76660828

Frequently Asked Questions

What is the IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88902523) is trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate is C=C(C)OC(C(=C)C#N)[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C.
What is the InChIKey of trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VKACBBFEQWLKHW-HGUAOMBGSA-N. The full InChI is InChI=1S/C22H23F4NO4/c1-10(2)31-20(11(3)7-27)14-15(22(14,4)5)21(28)30-9-13-18(25)16(23)12(8-29-6)17(24)19(13)26/h14-15,20H,1,3,8-9H2,2,4-6H3/t14-,15-,20?/m0/s1.
What are the key properties of trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 441.42 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88902523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).