(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one

C21H19Br3O5 — CID 24827801

IUPAC(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
SMILESCOCOc1ccc(/C=C/C(=O)/C=C/c2cc(Br)c(OCOC)c(Br)c2)cc1Br
InChIInChI=1S/C21H19Br3O5/c1-26-12-28-20-8-5-14(9-17(20)22)3-6-16(25)7-4-15-10-18(23)21(19(24)11-15)29-13-27-2/h3-11H,12-13H2,1-2H3/b6-3+,7-4+
InChIKeyKIFYEAJGHWAKFD-XOKGJFMYSA-N
MW591.09 g/mol
LogP6.24
Rot. Bonds10

About (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one (PubChem CID 24827801) has the molecular formula C21H19Br3O5 and a molecular weight of 591.09 g/mol. Its IUPAC name is (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
PubChem CID24827801
Molecular FormulaC21H19Br3O5
Molecular Weight591.09 g/mol
Exact Mass587.88
IUPAC Name(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
SMILESCOCOc1ccc(/C=C/C(=O)/C=C/c2cc(Br)c(OCOC)c(Br)c2)cc1Br
InChIInChI=1S/C21H19Br3O5/c1-26-12-28-20-8-5-14(9-17(20)22)3-6-16(25)7-4-15-10-18(23)21(19(24)11-15)29-13-27-2/h3-11H,12-13H2,1-2H3/b6-3+,7-4+
InChIKeyKIFYEAJGHWAKFD-XOKGJFMYSA-N
XLogP6.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one (CID 24827801) is (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one is COCOc1ccc(/C=C/C(=O)/C=C/c2cc(Br)c(OCOC)c(Br)c2)cc1Br.
What is the InChIKey of (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one?
The InChIKey is KIFYEAJGHWAKFD-XOKGJFMYSA-N. The full InChI is InChI=1S/C21H19Br3O5/c1-26-12-28-20-8-5-14(9-17(20)22)3-6-16(25)7-4-15-10-18(23)21(19(24)11-15)29-13-27-2/h3-11H,12-13H2,1-2H3/b6-3+,7-4+.
What are the key properties of (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one has a molecular weight of 591.09 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 24827801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).