2-(1,3-diphenylpentyl)propanedioyl dibromide

C20H20Br2O2 — CID 140733677

IUPAC2-(1,3-diphenylpentyl)propanedioyl dibromide
SMILESCCC(CC(c1ccccc1)C(C(=O)Br)C(=O)Br)c1ccccc1
InChIInChI=1S/C20H20Br2O2/c1-2-14(15-9-5-3-6-10-15)13-17(16-11-7-4-8-12-16)18(19(21)23)20(22)24/h3-12,14,17-18H,2,13H2,1H3
InChIKeyBSTLAFNGLLHCLB-UHFFFAOYSA-N
MW452.19 g/mol
LogP5.81
Rot. Bonds8

About 2-(1,3-diphenylpentyl)propanedioyl dibromide

2-(1,3-diphenylpentyl)propanedioyl dibromide (PubChem CID 140733677) has the molecular formula C20H20Br2O2 and a molecular weight of 452.19 g/mol. Its IUPAC name is 2-(1,3-diphenylpentyl)propanedioyl dibromide.

Molecular Properties

Compound Name2-(1,3-diphenylpentyl)propanedioyl dibromide
PubChem CID140733677
Molecular FormulaC20H20Br2O2
Molecular Weight452.19 g/mol
Exact Mass449.98
IUPAC Name2-(1,3-diphenylpentyl)propanedioyl dibromide
SMILESCCC(CC(c1ccccc1)C(C(=O)Br)C(=O)Br)c1ccccc1
InChIInChI=1S/C20H20Br2O2/c1-2-14(15-9-5-3-6-10-15)13-17(16-11-7-4-8-12-16)18(19(21)23)20(22)24/h3-12,14,17-18H,2,13H2,1H3
InChIKeyBSTLAFNGLLHCLB-UHFFFAOYSA-N
XLogP5.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
2-methyl-4-phenylhexanoate
CID 59456763
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
(3R)-1,3-diphenylpentan-1-one
CID 11042799
ethane;3-phenylpentanoic acid
CID 142147200
6-phenyloctan-3-one
CID 83936524
azane;pentan-3-ylbenzene
CID 19774895
pentan-3-ylbenzene;selenic acid
CID 175520254
(3S)-3-phenylpentanoyl chloride
CID 42074098
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458
deuterioethyne;2-ethyl-4-phenylhexanoic acid
CID 91035178
3-(aminomethyl)-5-phenylheptanoic acid
CID 139821073

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpentyl)propanedioyl dibromide?
The IUPAC name of 2-(1,3-diphenylpentyl)propanedioyl dibromide (CID 140733677) is 2-(1,3-diphenylpentyl)propanedioyl dibromide.
What is the SMILES notation for 2-(1,3-diphenylpentyl)propanedioyl dibromide?
The canonical SMILES for 2-(1,3-diphenylpentyl)propanedioyl dibromide is CCC(CC(c1ccccc1)C(C(=O)Br)C(=O)Br)c1ccccc1.
What is the InChIKey of 2-(1,3-diphenylpentyl)propanedioyl dibromide?
The InChIKey is BSTLAFNGLLHCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O2/c1-2-14(15-9-5-3-6-10-15)13-17(16-11-7-4-8-12-16)18(19(21)23)20(22)24/h3-12,14,17-18H,2,13H2,1H3.
What are the key properties of 2-(1,3-diphenylpentyl)propanedioyl dibromide?
2-(1,3-diphenylpentyl)propanedioyl dibromide has a molecular weight of 452.19 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylpentyl)propanedioyl dibromide is sourced from PubChem (CID 140733677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).