2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate

C14H12ClF3O6 — CID 54534847

IUPAC2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C14H12ClF3O6/c1-21-6-11(13(20)22-2)24-10-4-3-8(15)5-9(10)12(19)23-7-14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyYZBGBHOSZJPQAX-UHFFFAOYSA-N
MW368.69 g/mol
LogP3.10
Rot. Bonds6

About 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate

2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate (PubChem CID 54534847) has the molecular formula C14H12ClF3O6 and a molecular weight of 368.69 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
PubChem CID54534847
Molecular FormulaC14H12ClF3O6
Molecular Weight368.69 g/mol
Exact Mass368.03
IUPAC Name2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)OCC(F)(F)F)C(=O)OC
InChIInChI=1S/C14H12ClF3O6/c1-21-6-11(13(20)22-2)24-10-4-3-8(15)5-9(10)12(19)23-7-14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyYZBGBHOSZJPQAX-UHFFFAOYSA-N
XLogP3.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate (CID 54534847) is 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate is COC=C(Oc1ccc(Cl)cc1C(=O)OCC(F)(F)F)C(=O)OC.
What is the InChIKey of 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
The InChIKey is YZBGBHOSZJPQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3O6/c1-21-6-11(13(20)22-2)24-10-4-3-8(15)5-9(10)12(19)23-7-14(16,17)18/h3-6H,7H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate?
2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate has a molecular weight of 368.69 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-chloro-2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate is sourced from PubChem (CID 54534847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).