[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

C17H17F3O5 — CID 14996300

IUPAC[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H17F3O5/c1-23-10-13(14(21)24-2)12-6-4-3-5-11(12)9-25-15(22)16(7-8-16)17(18,19)20/h3-6,10H,7-9H2,1-2H3/b13-10-
InChIKeyQKLQDKHGLSBXTR-RAXLEYEMSA-N
MW358.31 g/mol
LogP3.23
Rot. Bonds6

About [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 14996300) has the molecular formula C17H17F3O5 and a molecular weight of 358.31 g/mol. Its IUPAC name is [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID14996300
Molecular FormulaC17H17F3O5
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Name[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H17F3O5/c1-23-10-13(14(21)24-2)12-6-4-3-5-11(12)9-25-15(22)16(7-8-16)17(18,19)20/h3-6,10H,7-9H2,1-2H3/b13-10-
InChIKeyQKLQDKHGLSBXTR-RAXLEYEMSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate (CID 14996300) is [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate is CO/C=C(\C(=O)OC)c1ccccc1COC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is QKLQDKHGLSBXTR-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H17F3O5/c1-23-10-13(14(21)24-2)12-6-4-3-5-11(12)9-25-15(22)16(7-8-16)17(18,19)20/h3-6,10H,7-9H2,1-2H3/b13-10-.
What are the key properties of [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate?
[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 358.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 14996300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).