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

C12H13BrO3 — CID 67765035

IUPAC(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
SMILESCO/C(C)=C(/C(=O)O)c1ccccc1CBr
InChIInChI=1S/C12H13BrO3/c1-8(16-2)11(12(14)15)10-6-4-3-5-9(10)7-13/h3-6H,7H2,1-2H3,(H,14,15)/b11-8+
InChIKeyKLSUSTRGQNFAFM-DHZHZOJOSA-N
MW285.14 g/mol
LogP3.04
Rot. Bonds4

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

(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid (PubChem CID 67765035) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
PubChem CID67765035
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
SMILESCO/C(C)=C(/C(=O)O)c1ccccc1CBr
InChIInChI=1S/C12H13BrO3/c1-8(16-2)11(12(14)15)10-6-4-3-5-9(10)7-13/h3-6H,7H2,1-2H3,(H,14,15)/b11-8+
InChIKeyKLSUSTRGQNFAFM-DHZHZOJOSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.04
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

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
CID 66970244
methyl 4-[2-(bromomethyl)benzoyl]benzoate
CID 58257260
methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 54337948
2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69303441
2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157158
(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
CID 23371310
(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid
CID 141180663
2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 66970120

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid (CID 67765035) is (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid is CO/C(C)=C(/C(=O)O)c1ccccc1CBr.
What is the InChIKey of (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is KLSUSTRGQNFAFM-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8(16-2)11(12(14)15)10-6-4-3-5-9(10)7-13/h3-6H,7H2,1-2H3,(H,14,15)/b11-8+.
What are the key properties of (E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid?
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.04, 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-methoxybut-2-enoic acid is sourced from PubChem (CID 67765035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).