[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

C22H23F4NO5 — CID 173167742

IUPAC[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
SMILESCOCc1c(F)c(F)c(COC(=O)C2C(C=C(C#N)C(=O)OC(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C22H23F4NO5/c1-10(2)32-20(28)11(7-27)6-14-15(22(14,3)4)21(29)31-9-13-18(25)16(23)12(8-30-5)17(24)19(13)26/h6,10,14-15H,8-9H2,1-5H3
InChIKeyKQFDOGVWMZPUFU-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.11
Rot. Bonds8

About [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

[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 (PubChem CID 173167742) has the molecular formula C22H23F4NO5 and a molecular weight of 457.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173167742
Molecular FormulaC22H23F4NO5
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name[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
SMILESCOCc1c(F)c(F)c(COC(=O)C2C(C=C(C#N)C(=O)OC(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C22H23F4NO5/c1-10(2)32-20(28)11(7-27)6-14-15(22(14,3)4)21(29)31-9-13-18(25)16(23)12(8-30-5)17(24)19(13)26/h6,10,14-15H,8-9H2,1-5H3
InChIKeyKQFDOGVWMZPUFU-UHFFFAOYSA-N
XLogP4.11
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 175504935
[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-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
trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54304763
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
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123929605
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 76660828
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
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15510035

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCc1c(F)c(F)c(COC(=O)C2C(C=C(C#N)C(=O)OC(C)C)C2(C)C)c(F)c1F.
What is the InChIKey of [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?
The InChIKey is KQFDOGVWMZPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO5/c1-10(2)32-20(28)11(7-27)6-14-15(22(14,3)4)21(29)31-9-13-18(25)16(23)12(8-30-5)17(24)19(13)26/h6,10,14-15H,8-9H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 457.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173167742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).