(2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H19F3O4 — CID 145410753

IUPAC(2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C=CC1C(C(=O)OCc2c(C)c(F)cc(F)c2F)C1(C)C
InChIInChI=1S/C18H19F3O4/c1-9-10(16(21)13(20)7-12(9)19)8-25-17(23)15-11(18(15,2)3)5-6-14(22)24-4/h5-7,11,15H,8H2,1-4H3
InChIKeyDWLLCXWENUUMLK-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.46
Rot. Bonds5

About (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 145410753) has the molecular formula C18H19F3O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID145410753
Molecular FormulaC18H19F3O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name(2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C=CC1C(C(=O)OCc2c(C)c(F)cc(F)c2F)C1(C)C
InChIInChI=1S/C18H19F3O4/c1-9-10(16(21)13(20)7-12(9)19)8-25-17(23)15-11(18(15,2)3)5-6-14(22)24-4/h5-7,11,15H,8H2,1-4H3
InChIKeyDWLLCXWENUUMLK-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 145410753) is (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C=CC1C(C(=O)OCc2c(C)c(F)cc(F)c2F)C1(C)C.
What is the InChIKey of (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is DWLLCXWENUUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4/c1-9-10(16(21)13(20)7-12(9)19)8-25-17(23)15-11(18(15,2)3)5-6-14(22)24-4/h5-7,11,15H,8H2,1-4H3.
What are the key properties of (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trifluoro-6-methylphenyl)methyl 3-(3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 145410753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).