3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid

C18H10Br4O8 — CID 177194221

IUPAC3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/C(=O)Oc1c(Br)cc(Br)cc1C(O)O)Oc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C18H10Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6,17,25-26H,(H,27,28)/b2-1+
InChIKeyZEZQWHYCWAIJET-OWOJBTEDSA-N
MW673.89 g/mol
LogP4.49
Rot. Bonds6

About 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid

3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid (PubChem CID 177194221) has the molecular formula C18H10Br4O8 and a molecular weight of 673.89 g/mol. Its IUPAC name is 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
PubChem CID177194221
Molecular FormulaC18H10Br4O8
Molecular Weight673.89 g/mol
Exact Mass669.71
IUPAC Name3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/C(=O)Oc1c(Br)cc(Br)cc1C(O)O)Oc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C18H10Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6,17,25-26H,(H,27,28)/b2-1+
InChIKeyZEZQWHYCWAIJET-OWOJBTEDSA-N
XLogP4.49
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.89
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid?
The IUPAC name of 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid (CID 177194221) is 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid is O=C(/C=C/C(=O)Oc1c(Br)cc(Br)cc1C(O)O)Oc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid?
The InChIKey is ZEZQWHYCWAIJET-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H10Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6,17,25-26H,(H,27,28)/b2-1+.
What are the key properties of 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid?
3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid has a molecular weight of 673.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 177194221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).