(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one

C19H16Br2O3 — CID 85469362

IUPAC(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(Br)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2Br)c1
InChIInChI=1S/C19H16Br2O3/c1-23-16-7-9-18(20)13(11-16)3-5-15(22)6-4-14-12-17(24-2)8-10-19(14)21/h3-12H,1-2H3/b5-3+,6-4+
InChIKeyGRQOZEFEEVRBOX-GGWOSOGESA-N
MW452.14 g/mol
LogP5.52
Rot. Bonds6

About (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 85469362) has the molecular formula C19H16Br2O3 and a molecular weight of 452.14 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID85469362
Molecular FormulaC19H16Br2O3
Molecular Weight452.14 g/mol
Exact Mass449.95
IUPAC Name(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(Br)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2Br)c1
InChIInChI=1S/C19H16Br2O3/c1-23-16-7-9-18(20)13(11-16)3-5-15(22)6-4-14-12-17(24-2)8-10-19(14)21/h3-12H,1-2H3/b5-3+,6-4+
InChIKeyGRQOZEFEEVRBOX-GGWOSOGESA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.14
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
3-(2-bromo-5-methoxyphenyl)prop-2-en-1-ol
CID 169454365
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid
CID 126513471
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
CID 5334969
1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene
CID 130538931
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
(E)-N-(2,5-dibromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 39166862

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one (CID 85469362) is (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one is COc1ccc(Br)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2Br)c1.
What is the InChIKey of (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is GRQOZEFEEVRBOX-GGWOSOGESA-N. The full InChI is InChI=1S/C19H16Br2O3/c1-23-16-7-9-18(20)13(11-16)3-5-15(22)6-4-14-12-17(24-2)8-10-19(14)21/h3-12H,1-2H3/b5-3+,6-4+.
What are the key properties of (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 452.14 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 85469362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).