2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione

C16H10Br2Cl2O2 — CID 12544461

IUPAC2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
SMILESO=C(c1ccc(Cl)cc1)C(Br)C(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Br2Cl2O2/c17-13(15(21)9-1-5-11(19)6-2-9)14(18)16(22)10-3-7-12(20)8-4-10/h1-8,13-14H
InChIKeyXJQGKEJSMHLKCV-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.59
Rot. Bonds5

About 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione

2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione (PubChem CID 12544461) has the molecular formula C16H10Br2Cl2O2 and a molecular weight of 464.97 g/mol. Its IUPAC name is 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
PubChem CID12544461
Molecular FormulaC16H10Br2Cl2O2
Molecular Weight464.97 g/mol
Exact Mass461.84
IUPAC Name2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
SMILESO=C(c1ccc(Cl)cc1)C(Br)C(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Br2Cl2O2/c17-13(15(21)9-1-5-11(19)6-2-9)14(18)16(22)10-3-7-12(20)8-4-10/h1-8,13-14H
InChIKeyXJQGKEJSMHLKCV-UHFFFAOYSA-N
XLogP5.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
(4-chlorobenzoyl)-trihydroxyphosphanium
CID 56622111
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone
CID 91247722
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one
CID 91437735
4-chloro(13C)benzoic acid
CID 66995527
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione?
The IUPAC name of 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione (CID 12544461) is 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione.
What is the SMILES notation for 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione?
The canonical SMILES for 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione is O=C(c1ccc(Cl)cc1)C(Br)C(Br)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione?
The InChIKey is XJQGKEJSMHLKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2Cl2O2/c17-13(15(21)9-1-5-11(19)6-2-9)14(18)16(22)10-3-7-12(20)8-4-10/h1-8,13-14H.
What are the key properties of 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione?
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione has a molecular weight of 464.97 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione is sourced from PubChem (CID 12544461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).