3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid

C13H15BrO2 — CID 68870467

IUPAC3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C=CC(=O)O)c(Br)c1
InChIInChI=1S/C13H15BrO2/c1-13(2,3)10-6-4-9(11(14)8-10)5-7-12(15)16/h4-8H,1-3H3,(H,15,16)
InChIKeyJVPKCZCIALAHGX-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.84
Rot. Bonds2

About 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid

3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid (PubChem CID 68870467) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
PubChem CID68870467
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C=CC(=O)O)c(Br)c1
InChIInChI=1S/C13H15BrO2/c1-13(2,3)10-6-4-9(11(14)8-10)5-7-12(15)16/h4-8H,1-3H3,(H,15,16)
InChIKeyJVPKCZCIALAHGX-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-4-tert-butylphenyl)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

(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000180
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 70278660
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 74015197

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid (CID 68870467) is 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid is CC(C)(C)c1ccc(C=CC(=O)O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid?
The InChIKey is JVPKCZCIALAHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-13(2,3)10-6-4-9(11(14)8-10)5-7-12(15)16/h4-8H,1-3H3,(H,15,16).
What are the key properties of 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid?
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid has a molecular weight of 283.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid is sourced from PubChem (CID 68870467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).