2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid

C15H11BrO4S — CID 9447749

IUPAC2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C15H11BrO4S/c16-14-8-6-12(21-14)5-7-13(17)10-1-3-11(4-2-10)20-9-15(18)19/h1-8H,9H2,(H,18,19)/b7-5+
InChIKeyXRKGGAVJVQTVLP-FNORWQNLSA-N
MW367.22 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid

2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 9447749) has the molecular formula C15H11BrO4S and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID9447749
Molecular FormulaC15H11BrO4S
Molecular Weight367.22 g/mol
Exact Mass365.96
IUPAC Name2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C15H11BrO4S/c16-14-8-6-12(21-14)5-7-13(17)10-1-3-11(4-2-10)20-9-15(18)19/h1-8H,9H2,(H,18,19)/b7-5+
InChIKeyXRKGGAVJVQTVLP-FNORWQNLSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480421
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 54580826
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide
CID 8813379
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid (CID 9447749) is 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is XRKGGAVJVQTVLP-FNORWQNLSA-N. The full InChI is InChI=1S/C15H11BrO4S/c16-14-8-6-12(21-14)5-7-13(17)10-1-3-11(4-2-10)20-9-15(18)19/h1-8H,9H2,(H,18,19)/b7-5+.
What are the key properties of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid?
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 367.22 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 9447749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).