3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid

C17H15BrO3 — CID 77020696

IUPAC3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(C=CC(=O)O)cc1Br)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-12(14-5-3-2-4-6-14)21-16-9-7-13(11-15(16)18)8-10-17(19)20/h2-12H,1H3,(H,19,20)
InChIKeyHUMVEQFOHOLUCK-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.69
Rot. Bonds5

About 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid (PubChem CID 77020696) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid
PubChem CID77020696
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(C=CC(=O)O)cc1Br)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-12(14-5-3-2-4-6-14)21-16-9-7-13(11-15(16)18)8-10-17(19)20/h2-12H,1H3,(H,19,20)
InChIKeyHUMVEQFOHOLUCK-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.69
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

3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine
CID 62910673
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid (CID 77020696) is 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid is CC(Oc1ccc(C=CC(=O)O)cc1Br)c1ccccc1.
What is the InChIKey of 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HUMVEQFOHOLUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-12(14-5-3-2-4-6-14)21-16-9-7-13(11-15(16)18)8-10-17(19)20/h2-12H,1H3,(H,19,20).
What are the key properties of 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 347.21 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77020696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).