1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid

C18H12Br4O4 — CID 163912227

IUPAC1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
SMILESCC(=O)c1cc(Br)ccc1Br.O=C(O)/C=C/C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H6Br2O3.C8H6Br2O/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15;1-5(11)7-4-6(9)2-3-8(7)10/h1-5H,(H,14,15);2-4H,1H3/b4-3+;
InChIKeyQTCLAQGFHRQMQQ-BJILWQEISA-N
MW611.91 g/mol
LogP6.45
Rot. Bonds4

About 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid

1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid (PubChem CID 163912227) has the molecular formula C18H12Br4O4 and a molecular weight of 611.91 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
PubChem CID163912227
Molecular FormulaC18H12Br4O4
Molecular Weight611.91 g/mol
Exact Mass607.75
IUPAC Name1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
SMILESCC(=O)c1cc(Br)ccc1Br.O=C(O)/C=C/C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H6Br2O3.C8H6Br2O/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15;1-5(11)7-4-6(9)2-3-8(7)10/h1-5H,(H,14,15);2-4H,1H3/b4-3+;
InChIKeyQTCLAQGFHRQMQQ-BJILWQEISA-N
XLogP6.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.91
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
2-[(2,5-dibromobenzoyl)-methylamino]acetic acid
CID 114367825
4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313125
1-(2-bromo-5-ethylphenyl)ethanone
CID 83988474
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
CID 115780571
2,5-dibromo-N-(3-methylphenyl)benzamide
CID 1019389
2,5-dibromo-N-carbamoylbenzamide
CID 114375953
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
(E)-3-[4-bromo-3-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 118832981

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid (CID 163912227) is 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid is CC(=O)c1cc(Br)ccc1Br.O=C(O)/C=C/C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid?
The InChIKey is QTCLAQGFHRQMQQ-BJILWQEISA-N. The full InChI is InChI=1S/C10H6Br2O3.C8H6Br2O/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15;1-5(11)7-4-6(9)2-3-8(7)10/h1-5H,(H,14,15);2-4H,1H3/b4-3+;.
What are the key properties of 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid?
1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid has a molecular weight of 611.91 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 163912227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).