3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid

C15H17BrO5 — CID 79621059

IUPAC3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
SMILESCOC(=O)C(C)(C)COc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C15H17BrO5/c1-15(2,14(19)20-3)9-21-13-10(7-8-12(17)18)5-4-6-11(13)16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyDDOHEWKNLRMEGI-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.12
Rot. Bonds6

About 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid

3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid (PubChem CID 79621059) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
PubChem CID79621059
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Name3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
SMILESCOC(=O)C(C)(C)COc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C15H17BrO5/c1-15(2,14(19)20-3)9-21-13-10(7-8-12(17)18)5-4-6-11(13)16/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyDDOHEWKNLRMEGI-UHFFFAOYSA-N
XLogP3.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)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-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
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
methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 146417505
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid (CID 79621059) is 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid is COC(=O)C(C)(C)COc1c(Br)cccc1C=CC(=O)O.
What is the InChIKey of 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid?
The InChIKey is DDOHEWKNLRMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-15(2,14(19)20-3)9-21-13-10(7-8-12(17)18)5-4-6-11(13)16/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid has a molecular weight of 357.20 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79621059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).