2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

C18H15BrO6 — CID 54580826

IUPAC2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H15BrO6/c1-24-17-9-16(21)14(19)8-12(17)4-7-15(20)11-2-5-13(6-3-11)25-10-18(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b7-4+
InChIKeyAUBQSAVXPFETRD-QPJJXVBHSA-N
MW407.22 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 54580826) has the molecular formula C18H15BrO6 and a molecular weight of 407.22 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID54580826
Molecular FormulaC18H15BrO6
Molecular Weight407.22 g/mol
Exact Mass406.01
IUPAC Name2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H15BrO6/c1-24-17-9-16(21)14(19)8-12(17)4-7-15(20)11-2-5-13(6-3-11)25-10-18(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b7-4+
InChIKeyAUBQSAVXPFETRD-QPJJXVBHSA-N
XLogP3.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 70588806
CID 70588806
sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 173442694
(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 54583805
2-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 29356514
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]phenoxy]acetic acid
CID 9447749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (CID 54580826) is 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is AUBQSAVXPFETRD-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15BrO6/c1-24-17-9-16(21)14(19)8-12(17)4-7-15(20)11-2-5-13(6-3-11)25-10-18(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b7-4+.
What are the key properties of 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 407.22 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 54580826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).