3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid

C17H14BrFO4 — CID 20986079

IUPAC3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C17H14BrFO4/c18-13-2-7-16(12(11-13)1-8-17(20)21)23-10-9-22-15-5-3-14(19)4-6-15/h1-8,11H,9-10H2,(H,20,21)
InChIKeyVGHDSWPROWMETR-UHFFFAOYSA-N
MW381.20 g/mol
LogP4.14
Rot. Bonds7

About 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20986079) has the molecular formula C17H14BrFO4 and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20986079
Molecular FormulaC17H14BrFO4
Molecular Weight381.20 g/mol
Exact Mass380.01
IUPAC Name3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C17H14BrFO4/c18-13-2-7-16(12(11-13)1-8-17(20)21)23-10-9-22-15-5-3-14(19)4-6-15/h1-8,11H,9-10H2,(H,20,21)
InChIKeyVGHDSWPROWMETR-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 134717207
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20986079) is 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Br)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is VGHDSWPROWMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO4/c18-13-2-7-16(12(11-13)1-8-17(20)21)23-10-9-22-15-5-3-14(19)4-6-15/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 381.20 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20986079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).