tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

C16H20F2O4 — CID 165486704

IUPACtert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C16H20F2O4/c1-5-20-13-10-11(6-8-12(13)21-15(17)18)7-9-14(19)22-16(2,3)4/h6-10,15H,5H2,1-4H3/b9-7+
InChIKeyHZZQVZXPXQAOFM-VQHVLOKHSA-N
MW314.33 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (PubChem CID 165486704) has the molecular formula C16H20F2O4 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
PubChem CID165486704
Molecular FormulaC16H20F2O4
Molecular Weight314.33 g/mol
Exact Mass314.13
IUPAC Nametert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C16H20F2O4/c1-5-20-13-10-11(6-8-12(13)21-15(17)18)7-9-14(19)22-16(2,3)4/h6-10,15H,5H2,1-4H3/b9-7+
InChIKeyHZZQVZXPXQAOFM-VQHVLOKHSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531135
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554984
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647606

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (CID 165486704) is tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)OC(C)(C)C)ccc1OC(F)F.
What is the InChIKey of tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is HZZQVZXPXQAOFM-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H20F2O4/c1-5-20-13-10-11(6-8-12(13)21-15(17)18)7-9-14(19)22-16(2,3)4/h6-10,15H,5H2,1-4H3/b9-7+.
What are the key properties of tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 165486704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).