[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

C18H20F4O3 — CID 656636

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
SMILESCC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
InChIInChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3
InChIKeyKVIZNNVXXNFLMU-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.28
Rot. Bonds6

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate (PubChem CID 656636) has the molecular formula C18H20F4O3 and a molecular weight of 360.35 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
PubChem CID656636
Molecular FormulaC18H20F4O3
Molecular Weight360.35 g/mol
Exact Mass360.13
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
SMILESCC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
InChIInChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3
InChIKeyKVIZNNVXXNFLMU-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate (CID 656636) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate is CC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The InChIKey is KVIZNNVXXNFLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate is sourced from PubChem (CID 656636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).