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

C15H10BrFO3 — CID 77059471

IUPAC3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Oc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C15H10BrFO3/c16-13-6-5-12(9-14(13)17)20-11-3-1-2-10(8-11)4-7-15(18)19/h1-9H,(H,18,19)
InChIKeySGJKIHCEBSLXAI-UHFFFAOYSA-N
MW337.14 g/mol
LogP4.48
Rot. Bonds4

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

3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 77059471) has the molecular formula C15H10BrFO3 and a molecular weight of 337.14 g/mol. Its IUPAC name is 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID77059471
Molecular FormulaC15H10BrFO3
Molecular Weight337.14 g/mol
Exact Mass335.98
IUPAC Name3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Oc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C15H10BrFO3/c16-13-6-5-12(9-14(13)17)20-11-3-1-2-10(8-11)4-7-15(18)19/h1-9H,(H,18,19)
InChIKeySGJKIHCEBSLXAI-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 54.48
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

3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
CID 77013854
(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
CID 29058852
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562
(E)-4-(4-bromo-3-fluorophenoxy)but-2-enoic acid
CID 65203874
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid (CID 77059471) is 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(Oc2ccc(Br)c(F)c2)c1.
What is the InChIKey of 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is SGJKIHCEBSLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO3/c16-13-6-5-12(9-14(13)17)20-11-3-1-2-10(8-11)4-7-15(18)19/h1-9H,(H,18,19).
What are the key properties of 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid?
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 337.14 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77059471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).