(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

C15H17BrO4 — CID 115962472

IUPAC(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(Br)cc(/C=C/C(=O)O)c1OCC1CCOC1
InChIInChI=1S/C15H17BrO4/c1-10-6-13(16)7-12(2-3-14(17)18)15(10)20-9-11-4-5-19-8-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)/b3-2+
InChIKeyDOSQYUOVDJHNGB-NSCUHMNNSA-N
MW341.20 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 115962472) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID115962472
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(Br)cc(/C=C/C(=O)O)c1OCC1CCOC1
InChIInChI=1S/C15H17BrO4/c1-10-6-13(16)7-12(2-3-14(17)18)15(10)20-9-11-4-5-19-8-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)/b3-2+
InChIKeyDOSQYUOVDJHNGB-NSCUHMNNSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 112614259
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
(E)-3-[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112621446
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[5-bromo-3-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962440
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 115962472) is (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is Cc1cc(Br)cc(/C=C/C(=O)O)c1OCC1CCOC1.
What is the InChIKey of (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is DOSQYUOVDJHNGB-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-10-6-13(16)7-12(2-3-14(17)18)15(10)20-9-11-4-5-19-8-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115962472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).