2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid

C16H13BrO3 — CID 5377973

IUPAC2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO3/c17-14-7-3-12(4-8-14)1-2-13-5-9-15(10-6-13)20-11-16(18)19/h1-10H,11H2,(H,18,19)/b2-1+
InChIKeyADJHHRZJVGZKIZ-OWOJBTEDSA-N
MW333.18 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid

2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 5377973) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
PubChem CID5377973
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO3/c17-14-7-3-12(4-8-14)1-2-13-5-9-15(10-6-13)20-11-16(18)19/h1-10H,11H2,(H,18,19)/b2-1+
InChIKeyADJHHRZJVGZKIZ-OWOJBTEDSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid
CID 74927024
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
CID 170872967
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411249
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
2-[[6-[(E)-2-phenylethenyl]-3-pyridinyl]oxy]acetic acid
CID 129450942
2-[4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
CID 97014182
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid (CID 5377973) is 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is ADJHHRZJVGZKIZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H13BrO3/c17-14-7-3-12(4-8-14)1-2-13-5-9-15(10-6-13)20-11-16(18)19/h1-10H,11H2,(H,18,19)/b2-1+.
What are the key properties of 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid?
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 333.18 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 5377973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).