[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C18H18Cl2F4O2 — CID 14181900

IUPAC[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCc2c(F)c(F)c(C/C(Cl)=C\Cl)c(F)c2F)C1(C)C
InChIInChI=1S/C18H18Cl2F4O2/c1-17(2)15(18(17,3)4)16(25)26-7-10-13(23)11(21)9(5-8(20)6-19)12(22)14(10)24/h6,15H,5,7H2,1-4H3/b8-6+
InChIKeyFHSYQQWFURYXFQ-SOFGYWHQSA-N
MW413.24 g/mol
LogP5.83
Rot. Bonds5

About [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 14181900) has the molecular formula C18H18Cl2F4O2 and a molecular weight of 413.24 g/mol. Its IUPAC name is [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID14181900
Molecular FormulaC18H18Cl2F4O2
Molecular Weight413.24 g/mol
Exact Mass412.06
IUPAC Name[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCc2c(F)c(F)c(C/C(Cl)=C\Cl)c(F)c2F)C1(C)C
InChIInChI=1S/C18H18Cl2F4O2/c1-17(2)15(18(17,3)4)16(25)26-7-10-13(23)11(21)9(5-8(20)6-19)12(22)14(10)24/h6,15H,5,7H2,1-4H3/b8-6+
InChIKeyFHSYQQWFURYXFQ-SOFGYWHQSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.24
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 14181900) is [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OCc2c(F)c(F)c(C/C(Cl)=C\Cl)c(F)c2F)C1(C)C.
What is the InChIKey of [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is FHSYQQWFURYXFQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H18Cl2F4O2/c1-17(2)15(18(17,3)4)16(25)26-7-10-13(23)11(21)9(5-8(20)6-19)12(22)14(10)24/h6,15H,5,7H2,1-4H3/b8-6+.
What are the key properties of [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
[4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 413.24 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2,3-dichloroprop-2-enyl]-2,3,5,6-tetrafluorophenyl]methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 14181900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).