3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid

C16H19BrO4 — CID 77058018

IUPAC3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCCCC1CCCO1
InChIInChI=1S/C16H19BrO4/c17-14-7-1-4-12(8-9-15(18)19)16(14)21-11-3-6-13-5-2-10-20-13/h1,4,7-9,13H,2-3,5-6,10-11H2,(H,18,19)
InChIKeyXQKDXVJEVZILLE-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.88
Rot. Bonds7

About 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid

3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid (PubChem CID 77058018) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
PubChem CID77058018
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCCCC1CCCO1
InChIInChI=1S/C16H19BrO4/c17-14-7-1-4-12(8-9-15(18)19)16(14)21-11-3-6-13-5-2-10-20-13/h1,4,7-9,13H,2-3,5-6,10-11H2,(H,18,19)
InChIKeyXQKDXVJEVZILLE-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107739218
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069
[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid (CID 77058018) is 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(Br)c1OCCCC1CCCO1.
What is the InChIKey of 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is XQKDXVJEVZILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c17-14-7-1-4-12(8-9-15(18)19)16(14)21-11-3-6-13-5-2-10-20-13/h1,4,7-9,13H,2-3,5-6,10-11H2,(H,18,19).
What are the key properties of 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77058018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).