(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid

C11H11BrO3 — CID 22849200

IUPAC(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1CBr
InChIInChI=1S/C11H11BrO3/c1-15-7-10(11(13)14)9-5-3-2-4-8(9)6-12/h2-5,7H,6H2,1H3,(H,13,14)/b10-7+
InChIKeyIEKVQKPPDFYRLD-JXMROGBWSA-N
MW271.11 g/mol
LogP2.65
Rot. Bonds4

About (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 22849200) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
PubChem CID22849200
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1CBr
InChIInChI=1S/C11H11BrO3/c1-15-7-10(11(13)14)9-5-3-2-4-8(9)6-12/h2-5,7H,6H2,1H3,(H,13,14)/b10-7+
InChIKeyIEKVQKPPDFYRLD-JXMROGBWSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 70404392
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827593
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid (CID 22849200) is (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1CBr.
What is the InChIKey of (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is IEKVQKPPDFYRLD-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-7-10(11(13)14)9-5-3-2-4-8(9)6-12/h2-5,7H,6H2,1H3,(H,13,14)/b10-7+.
What are the key properties of (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 22849200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).