(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid

C12H13BrO3 — CID 82827868

IUPAC(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
SMILESC/C(=C/COCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H13BrO3/c1-9(12(14)15)6-7-16-8-10-2-4-11(13)5-3-10/h2-6H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKeyYKDAGQLONXSNIH-TWGQIWQCSA-N
MW285.14 g/mol
LogP3.00
Rot. Bonds5

About (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid

(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid (PubChem CID 82827868) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
PubChem CID82827868
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
SMILESC/C(=C/COCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H13BrO3/c1-9(12(14)15)6-7-16-8-10-2-4-11(13)5-3-10/h2-6H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKeyYKDAGQLONXSNIH-TWGQIWQCSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-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

(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
4-(1,3-benzodioxol-5-ylmethoxy)-2-methylbut-2-enoic acid
CID 77074985
4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
CID 77075874
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
3-bromobut-2-enoxymethylbenzene
CID 85427694
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
CID 105345020
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
2-[(4-bromophenyl)methoxy]acetamide
CID 82831352
(E)-2-methyl-11-phenylmethoxyundec-2-enoic acid
CID 142611207
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid (CID 82827868) is (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid is C/C(=C/COCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid?
The InChIKey is YKDAGQLONXSNIH-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-9(12(14)15)6-7-16-8-10-2-4-11(13)5-3-10/h2-6H,7-8H2,1H3,(H,14,15)/b9-6-.
What are the key properties of (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid?
(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid is sourced from PubChem (CID 82827868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).