2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate

C15H14BrFO4 — CID 70289071

IUPAC2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFO4/c1-10(2)15(19)21-8-7-20-14(18)6-4-11-3-5-13(17)12(16)9-11/h3-6,9H,1,7-8H2,2H3/b6-4+
InChIKeyIWYYINDTFJSBIJ-GQCTYLIASA-N
MW357.18 g/mol
LogP3.26
Rot. Bonds6

About 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate

2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 70289071) has the molecular formula C15H14BrFO4 and a molecular weight of 357.18 g/mol. Its IUPAC name is 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
PubChem CID70289071
Molecular FormulaC15H14BrFO4
Molecular Weight357.18 g/mol
Exact Mass356.01
IUPAC Name2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFO4/c1-10(2)15(19)21-8-7-20-14(18)6-4-11-3-5-13(17)12(16)9-11/h3-6,9H,1,7-8H2,2H3/b6-4+
InChIKeyIWYYINDTFJSBIJ-GQCTYLIASA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70288999
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70289530
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate (CID 70289071) is 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is IWYYINDTFJSBIJ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H14BrFO4/c1-10(2)15(19)21-8-7-20-14(18)6-4-11-3-5-13(17)12(16)9-11/h3-6,9H,1,7-8H2,2H3/b6-4+.
What are the key properties of 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 357.18 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 70289071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).