1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione

C17H13BrO3 — CID 7308092

IUPAC1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(Br)cc1)=C(O)c1ccccc1
InChIInChI=1S/C17H13BrO3/c1-11(19)15(16(20)12-5-3-2-4-6-12)17(21)13-7-9-14(18)10-8-13/h2-10,20H,1H3
InChIKeyTXLSWKDRMWCYOI-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.19
Rot. Bonds4

About 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione

1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione (PubChem CID 7308092) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
PubChem CID7308092
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(Br)cc1)=C(O)c1ccccc1
InChIInChI=1S/C17H13BrO3/c1-11(19)15(16(20)12-5-3-2-4-6-12)17(21)13-7-9-14(18)10-8-13/h2-10,20H,1H3
InChIKeyTXLSWKDRMWCYOI-UHFFFAOYSA-N
XLogP4.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-bromophenyl)-1-phenylbut-2-en-1-one
CID 135044201
N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide
CID 135401216
benzene;1-(4-bromophenyl)ethanone
CID 174710467
ethane;1-phenylpropane-1,2-dione
CID 91588764
(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol
CID 142477288
1-bromo-4-(2-methyl-1-phenylprop-1-enyl)benzene
CID 15039495
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
CID 102211494
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione?
The IUPAC name of 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione (CID 7308092) is 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione.
What is the SMILES notation for 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione?
The canonical SMILES for 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione is CC(=O)C(C(=O)c1ccc(Br)cc1)=C(O)c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione?
The InChIKey is TXLSWKDRMWCYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-11(19)15(16(20)12-5-3-2-4-6-12)17(21)13-7-9-14(18)10-8-13/h2-10,20H,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione?
1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione has a molecular weight of 345.19 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione is sourced from PubChem (CID 7308092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).