(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one

C51H36Br2Cl2I2O3 — CID 160658422

IUPAC(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br.O=C(/C=C/c1ccccc1Cl)/C=C/c1ccccc1Cl.O=C(/C=C/c1ccccc1I)/C=C/c1ccccc1I
InChIInChI=1S/C17H12Br2O.C17H12Cl2O.C17H12I2O/c3*18-16-7-3-1-5-13(16)9-11-15(20)12-10-14-6-2-4-8-17(14)19/h3*1-12H/b3*11-9+,12-10+
InChIKeyRLIVDOTXXNGUQU-DJBQSWAASA-N
MW1181.37 g/mol
LogP15.99
Rot. Bonds12

About (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one (PubChem CID 160658422) has the molecular formula C51H36Br2Cl2I2O3 and a molecular weight of 1181.37 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one
PubChem CID160658422
Molecular FormulaC51H36Br2Cl2I2O3
Molecular Weight1181.37 g/mol
Exact Mass1177.85
IUPAC Name(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br.O=C(/C=C/c1ccccc1Cl)/C=C/c1ccccc1Cl.O=C(/C=C/c1ccccc1I)/C=C/c1ccccc1I
InChIInChI=1S/C17H12Br2O.C17H12Cl2O.C17H12I2O/c3*18-16-7-3-1-5-13(16)9-11-15(20)12-10-14-6-2-4-8-17(14)19/h3*1-12H/b3*11-9+,12-10+
InChIKeyRLIVDOTXXNGUQU-DJBQSWAASA-N
XLogP15.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.37
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one with MolForge

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Related Compounds

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CID 700642
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(E)-3-(2-bromophenyl)prop-2-enoic acid
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(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
2-bromobenzaldehyde;(E)-4-(2-bromophenyl)but-3-en-2-one;2-fluorobenzaldehyde;(E)-4-(2-fluorophenyl)but-3-en-2-one;2-iodobenzaldehyde;(E)-4-(2-iodophenyl)but-3-en-2-one;tris(propan-2-one)
CID 158601026
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
(Z)-4-(2-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
CID 23274147
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CID 7947559
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CID 10812610
(E)-3-(2-chlorophenyl)-1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 12072432
(4-azaniumylpiperazin-1-yl)azanium;bis((E)-3-(2-chlorophenyl)prop-2-enoate)
CID 6433758
(1Z,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 6436784

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one (CID 160658422) is (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one is O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br.O=C(/C=C/c1ccccc1Cl)/C=C/c1ccccc1Cl.O=C(/C=C/c1ccccc1I)/C=C/c1ccccc1I.
What is the InChIKey of (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one?
The InChIKey is RLIVDOTXXNGUQU-DJBQSWAASA-N. The full InChI is InChI=1S/C17H12Br2O.C17H12Cl2O.C17H12I2O/c3*18-16-7-3-1-5-13(16)9-11-15(20)12-10-14-6-2-4-8-17(14)19/h3*1-12H/b3*11-9+,12-10+.
What are the key properties of (1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one has a molecular weight of 1181.37 g/mol, XLogP of 15.99, 12 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-bromophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis(2-iodophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 160658422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).