ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate

C11H10Br2O4 — CID 102276715

IUPACethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C11H10Br2O4/c1-2-17-8(14)4-3-6-5-7(12)11(16)9(13)10(6)15/h3-5,15-16H,2H2,1H3/b4-3+
InChIKeyDMOSVVVJYJQPDZ-ONEGZZNKSA-N
MW366.01 g/mol
LogP3.20
Rot. Bonds3

About ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate

ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 102276715) has the molecular formula C11H10Br2O4 and a molecular weight of 366.01 g/mol. Its IUPAC name is ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate
PubChem CID102276715
Molecular FormulaC11H10Br2O4
Molecular Weight366.01 g/mol
Exact Mass363.89
IUPAC Nameethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C11H10Br2O4/c1-2-17-8(14)4-3-6-5-7(12)11(16)9(13)10(6)15/h3-5,15-16H,2H2,1H3/b4-3+
InChIKeyDMOSVVVJYJQPDZ-ONEGZZNKSA-N
XLogP3.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.01
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate (CID 102276715) is ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O.
What is the InChIKey of ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DMOSVVVJYJQPDZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10Br2O4/c1-2-17-8(14)4-3-6-5-7(12)11(16)9(13)10(6)15/h3-5,15-16H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate?
ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 366.01 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102276715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).