ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate

C14H15BrO5 — CID 59854860

IUPACethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
SMILESCCOC(=O)C=CCOc1cc(Br)c(OC)cc1C=O
InChIInChI=1S/C14H15BrO5/c1-3-19-14(17)5-4-6-20-12-8-11(15)13(18-2)7-10(12)9-16/h4-5,7-9H,3,6H2,1-2H3
InChIKeyIOGOBJHRYAAUEW-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.77
Rot. Bonds7

About ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate

ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate (PubChem CID 59854860) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
PubChem CID59854860
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Nameethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
SMILESCCOC(=O)C=CCOc1cc(Br)c(OC)cc1C=O
InChIInChI=1S/C14H15BrO5/c1-3-19-14(17)5-4-6-20-12-8-11(15)13(18-2)7-10(12)9-16/h4-5,7-9H,3,6H2,1-2H3
InChIKeyIOGOBJHRYAAUEW-UHFFFAOYSA-N
XLogP2.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
CID 135012224
ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
CID 161350115
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
CID 87768726
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate?
The IUPAC name of ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate (CID 59854860) is ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate.
What is the SMILES notation for ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate?
The canonical SMILES for ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate is CCOC(=O)C=CCOc1cc(Br)c(OC)cc1C=O.
What is the InChIKey of ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate?
The InChIKey is IOGOBJHRYAAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-3-19-14(17)5-4-6-20-12-8-11(15)13(18-2)7-10(12)9-16/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate?
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate has a molecular weight of 343.17 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate is sourced from PubChem (CID 59854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).