ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane

C25H31BrF2O4 — CID 159629567

IUPACethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane
SMILESC.C.CCOC(=O)/C=C/c1cccc(Br)c1F.CCOC(=O)/C=C/c1cccc(C)c1F
InChIInChI=1S/C12H13FO2.C11H10BrFO2.2CH4/c1-3-15-11(14)8-7-10-6-4-5-9(2)12(10)13;1-2-15-10(14)7-6-8-4-3-5-9(12)11(8)13;;/h4-8H,3H2,1-2H3;3-7H,2H2,1H3;2*1H4/b8-7+;7-6+;;
InChIKeyMOYFEHIAOXWMEX-AFIOOOHBSA-N
MW513.42 g/mol
LogP7.15
Rot. Bonds6

About ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane

ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane (PubChem CID 159629567) has the molecular formula C25H31BrF2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane.

Molecular Properties

Compound Nameethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane
PubChem CID159629567
Molecular FormulaC25H31BrF2O4
Molecular Weight513.42 g/mol
Exact Mass512.14
IUPAC Nameethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane
SMILESC.C.CCOC(=O)/C=C/c1cccc(Br)c1F.CCOC(=O)/C=C/c1cccc(C)c1F
InChIInChI=1S/C12H13FO2.C11H10BrFO2.2CH4/c1-3-15-11(14)8-7-10-6-4-5-9(2)12(10)13;1-2-15-10(14)7-6-8-4-3-5-9(12)11(8)13;;/h4-8H,3H2,1-2H3;3-7H,2H2,1H3;2*1H4/b8-7+;7-6+;;
InChIKeyMOYFEHIAOXWMEX-AFIOOOHBSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
CID 169480669
ethyl (E)-3-(2-ethyl-3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 58566362
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
CID 142420383
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane?
The IUPAC name of ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane (CID 159629567) is ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane.
What is the SMILES notation for ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane?
The canonical SMILES for ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane is C.C.CCOC(=O)/C=C/c1cccc(Br)c1F.CCOC(=O)/C=C/c1cccc(C)c1F.
What is the InChIKey of ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane?
The InChIKey is MOYFEHIAOXWMEX-AFIOOOHBSA-N. The full InChI is InChI=1S/C12H13FO2.C11H10BrFO2.2CH4/c1-3-15-11(14)8-7-10-6-4-5-9(2)12(10)13;1-2-15-10(14)7-6-8-4-3-5-9(12)11(8)13;;/h4-8H,3H2,1-2H3;3-7H,2H2,1H3;2*1H4/b8-7+;7-6+;;.
What are the key properties of ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane?
ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane has a molecular weight of 513.42 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane is sourced from PubChem (CID 159629567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).