(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid

C15H11BrO3 — CID 29058852

IUPAC(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C15H11BrO3/c16-12-2-1-3-14(10-12)19-13-7-4-11(5-8-13)6-9-15(17)18/h1-10H,(H,17,18)/b9-6+
InChIKeyYIHFNPVBEFWHDH-RMKNXTFCSA-N
MW319.15 g/mol
LogP4.34
Rot. Bonds4

About (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid (PubChem CID 29058852) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
PubChem CID29058852
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Name(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C15H11BrO3/c16-12-2-1-3-14(10-12)19-13-7-4-11(5-8-13)6-9-15(17)18/h1-10H,(H,17,18)/b9-6+
InChIKeyYIHFNPVBEFWHDH-RMKNXTFCSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 54.34
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

(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid (CID 29058852) is (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2cccc(Br)c2)cc1.
What is the InChIKey of (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is YIHFNPVBEFWHDH-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H11BrO3/c16-12-2-1-3-14(10-12)19-13-7-4-11(5-8-13)6-9-15(17)18/h1-10H,(H,17,18)/b9-6+.
What are the key properties of (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 319.15 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 29058852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).