methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate

C11H8F4O4 — CID 23235309

IUPACmethyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C(\O)OC)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4O4/c1-18-10(16)7(11(17)19-2)6-8(14)4(12)3-5(13)9(6)15/h3,16H,1-2H3/b10-7+
InChIKeyIMYSZRWOCYJJHV-JXMROGBWSA-N
MW280.17 g/mol
LogP2.29
Rot. Bonds3

About methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate

methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate (PubChem CID 23235309) has the molecular formula C11H8F4O4 and a molecular weight of 280.17 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
PubChem CID23235309
Molecular FormulaC11H8F4O4
Molecular Weight280.17 g/mol
Exact Mass280.04
IUPAC Namemethyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C(\O)OC)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4O4/c1-18-10(16)7(11(17)19-2)6-8(14)4(12)3-5(13)9(6)15/h3,16H,1-2H3/b10-7+
InChIKeyIMYSZRWOCYJJHV-JXMROGBWSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)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

ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
CID 131380731
but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid
CID 87347581
copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)
CID 139199034
2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872
3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid
CID 107645191
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
(2,3,5,6-tetrafluorophenyl) N-methylcarbamate
CID 155696614
2-carboxy-3,4,6-trifluorophenolate
CID 164845116
3-methoxy-3-oxo-2-(2,3,5,6-tetrafluorophenoxy)propanoic acid
CID 59256880
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate (CID 23235309) is methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate is COC(=O)/C(=C(\O)OC)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The InChIKey is IMYSZRWOCYJJHV-JXMROGBWSA-N. The full InChI is InChI=1S/C11H8F4O4/c1-18-10(16)7(11(17)19-2)6-8(14)4(12)3-5(13)9(6)15/h3,16H,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate has a molecular weight of 280.17 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 23235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).