(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H12BrFO3 — CID 43438791

IUPAC(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1OCc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFO3/c17-13-7-5-12(14(18)9-13)10-21-15-4-2-1-3-11(15)6-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-6+
InChIKeyZKJYKNBSIODGKW-SOFGYWHQSA-N
MW351.17 g/mol
LogP4.26
Rot. Bonds5

About (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 43438791) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID43438791
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1OCc1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFO3/c17-13-7-5-12(14(18)9-13)10-21-15-4-2-1-3-11(15)6-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-6+
InChIKeyZKJYKNBSIODGKW-SOFGYWHQSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
2-[(4-bromo-2-fluorophenyl)methoxy]benzamide
CID 7640045
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
N-(4-bromo-2-fluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 75997090
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 43438791) is (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1OCc1ccc(Br)cc1F.
What is the InChIKey of (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZKJYKNBSIODGKW-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12BrFO3/c17-13-7-5-12(14(18)9-13)10-21-15-4-2-1-3-11(15)6-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 351.17 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43438791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).