3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid

C15H17BrO4 — CID 76983063

IUPAC3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H17BrO4/c16-13-9-11(2-4-15(17)18)1-3-14(13)20-10-12-5-7-19-8-6-12/h1-4,9,12H,5-8,10H2,(H,17,18)
InChIKeyXNWXIAFXZHEWID-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.35
Rot. Bonds5

About 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 76983063) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID76983063
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H17BrO4/c16-13-9-11(2-4-15(17)18)1-3-14(13)20-10-12-5-7-19-8-6-12/h1-4,9,12H,5-8,10H2,(H,17,18)
InChIKeyXNWXIAFXZHEWID-UHFFFAOYSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
CID 55066357
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 76983063) is 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCC2CCOCC2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is XNWXIAFXZHEWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c16-13-9-11(2-4-15(17)18)1-3-14(13)20-10-12-5-7-19-8-6-12/h1-4,9,12H,5-8,10H2,(H,17,18).
What are the key properties of 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76983063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).