trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C20H21ClF4O5 — CID 152779688

IUPACtrans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCOC(=O)/C(Cl)=C\[C@@H]1[C@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C
InChIInChI=1S/C20H21ClF4O5/c1-4-5-29-18(27)12(21)6-11-13(20(11,2)3)19(28)30-8-10-16(24)14(22)9(7-26)15(23)17(10)25/h6,11,13,26H,4-5,7-8H2,1-3H3/b12-6+/t11-,13-/m1/s1
InChIKeyARSZIMMDKSTGNA-URFGDBDFSA-N
MW452.83 g/mol
LogP4.13
Rot. Bonds8

About trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 152779688) has the molecular formula C20H21ClF4O5 and a molecular weight of 452.83 g/mol. Its IUPAC name is trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID152779688
Molecular FormulaC20H21ClF4O5
Molecular Weight452.83 g/mol
Exact Mass452.10
IUPAC Nametrans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCOC(=O)/C(Cl)=C\[C@@H]1[C@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C
InChIInChI=1S/C20H21ClF4O5/c1-4-5-29-18(27)12(21)6-11-13(20(11,2)3)19(28)30-8-10-16(24)14(22)9(7-26)15(23)17(10)25/h6,11,13,26H,4-5,7-8H2,1-3H3/b12-6+/t11-,13-/m1/s1
InChIKeyARSZIMMDKSTGNA-URFGDBDFSA-N
XLogP4.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 152779688) is trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCCOC(=O)/C(Cl)=C\[C@@H]1[C@H](C(=O)OCc2c(F)c(F)c(CO)c(F)c2F)C1(C)C.
What is the InChIKey of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ARSZIMMDKSTGNA-URFGDBDFSA-N. The full InChI is InChI=1S/C20H21ClF4O5/c1-4-5-29-18(27)12(21)6-11-13(20(11,2)3)19(28)30-8-10-16(24)14(22)9(7-26)15(23)17(10)25/h6,11,13,26H,4-5,7-8H2,1-3H3/b12-6+/t11-,13-/m1/s1.
What are the key properties of trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 452.83 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 152779688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).