4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide

C17H14Br2O2 — CID 139710745

IUPAC4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide
SMILESCC(C)(c1ccc(C(=O)Br)cc1)c1ccc(C(=O)Br)cc1
InChIInChI=1S/C17H14Br2O2/c1-17(2,13-7-3-11(4-8-13)15(18)20)14-9-5-12(6-10-14)16(19)21/h3-10H,1-2H3
InChIKeyHABQVKCPULEXIC-UHFFFAOYSA-N
MW410.11 g/mol
LogP5.08
Rot. Bonds4

About 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide

4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide (PubChem CID 139710745) has the molecular formula C17H14Br2O2 and a molecular weight of 410.11 g/mol. Its IUPAC name is 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide.

Molecular Properties

Compound Name4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide
PubChem CID139710745
Molecular FormulaC17H14Br2O2
Molecular Weight410.11 g/mol
Exact Mass407.94
IUPAC Name4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide
SMILESCC(C)(c1ccc(C(=O)Br)cc1)c1ccc(C(=O)Br)cc1
InChIInChI=1S/C17H14Br2O2/c1-17(2,13-7-3-11(4-8-13)15(18)20)14-9-5-12(6-10-14)16(19)21/h3-10H,1-2H3
InChIKeyHABQVKCPULEXIC-UHFFFAOYSA-N
XLogP5.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
benzene-1,4-dicarbonyl chloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 86756476
bis[4-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]phenyl]methanone
CID 22978857
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
4-(2-bromopropan-2-yl)benzoyl chloride
CID 141133726
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
4-(2-methylbut-3-en-2-ylamino)benzoyl bromide
CID 137352511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide?
The IUPAC name of 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide (CID 139710745) is 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide.
What is the SMILES notation for 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide?
The canonical SMILES for 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide is CC(C)(c1ccc(C(=O)Br)cc1)c1ccc(C(=O)Br)cc1.
What is the InChIKey of 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide?
The InChIKey is HABQVKCPULEXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O2/c1-17(2,13-7-3-11(4-8-13)15(18)20)14-9-5-12(6-10-14)16(19)21/h3-10H,1-2H3.
What are the key properties of 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide?
4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide has a molecular weight of 410.11 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbonobromidoylphenyl)propan-2-yl]benzoyl bromide is sourced from PubChem (CID 139710745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).