2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one

C29H20Br2O — CID 156774836

IUPAC2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
SMILESO=C(C(=Cc1ccccc1)c1cccc(Br)c1)C(=Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C29H20Br2O/c30-25-15-7-13-23(19-25)27(17-21-9-3-1-4-10-21)29(32)28(18-22-11-5-2-6-12-22)24-14-8-16-26(31)20-24/h1-20H
InChIKeySYJBSXBIVCPPPJ-UHFFFAOYSA-N
MW544.29 g/mol
LogP8.56
Rot. Bonds6

About 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one

2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one (PubChem CID 156774836) has the molecular formula C29H20Br2O and a molecular weight of 544.29 g/mol. Its IUPAC name is 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
PubChem CID156774836
Molecular FormulaC29H20Br2O
Molecular Weight544.29 g/mol
Exact Mass541.99
IUPAC Name2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
SMILESO=C(C(=Cc1ccccc1)c1cccc(Br)c1)C(=Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C29H20Br2O/c30-25-15-7-13-23(19-25)27(17-21-9-3-1-4-10-21)29(32)28(18-22-11-5-2-6-12-22)24-14-8-16-26(31)20-24/h1-20H
InChIKeySYJBSXBIVCPPPJ-UHFFFAOYSA-N
XLogP8.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.29
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-bromophenyl)-2,3-diphenylprop-2-enamide
CID 19170307
(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160784216
3-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6155802
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
2,4-bis(4-aminophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 141027031
3-bromobenzoic acid;ethane
CID 143530590
N-benzoyl-3-bromobenzamide
CID 118577200
2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 67693762
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
(2Z)-1-(3-bromophenyl)-2-hydroxyiminoethanone
CID 125475811
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one?
The IUPAC name of 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one (CID 156774836) is 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one is O=C(C(=Cc1ccccc1)c1cccc(Br)c1)C(=Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one?
The InChIKey is SYJBSXBIVCPPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2O/c30-25-15-7-13-23(19-25)27(17-21-9-3-1-4-10-21)29(32)28(18-22-11-5-2-6-12-22)24-14-8-16-26(31)20-24/h1-20H.
What are the key properties of 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one?
2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one has a molecular weight of 544.29 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one is sourced from PubChem (CID 156774836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).