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

C16H13BrO4 — CID 61228181

IUPAC3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1Oc1ccc(CO)cc1
InChIInChI=1S/C16H13BrO4/c17-13-5-3-12(4-8-16(19)20)15(9-13)21-14-6-1-11(10-18)2-7-14/h1-9,18H,10H2,(H,19,20)
InChIKeyNERCFDFAQYZORD-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.83
Rot. Bonds5

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

3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid (PubChem CID 61228181) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid
PubChem CID61228181
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1Oc1ccc(CO)cc1
InChIInChI=1S/C16H13BrO4/c17-13-5-3-12(4-8-16(19)20)15(9-13)21-14-6-1-11(10-18)2-7-14/h1-9,18H,10H2,(H,19,20)
InChIKeyNERCFDFAQYZORD-UHFFFAOYSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106
(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 43364833
[4-(2,4-dibromophenoxy)phenyl]methanol
CID 64720453
(E)-3-[4-bromo-2-(2-cyanophenoxy)phenyl]prop-2-enoic acid
CID 43364862
4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
CID 54725813
[4-(4-bromophenoxy)phenyl]methanol
CID 28946070
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid (CID 61228181) is 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Br)cc1Oc1ccc(CO)cc1.
What is the InChIKey of 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid?
The InChIKey is NERCFDFAQYZORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-13-5-3-12(4-8-16(19)20)15(9-13)21-14-6-1-11(10-18)2-7-14/h1-9,18H,10H2,(H,19,20).
What are the key properties of 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[4-(hydroxymethyl)phenoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 61228181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).