[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate

C21H22Br2O4 — CID 139838820

IUPAC[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(=O)Br)c(C)c2)cc(C)c1OC(=O)Br
InChIInChI=1S/C21H22Br2O4/c1-11-7-15(8-12(2)17(11)26-19(22)24)21(5,6)16-9-13(3)18(14(4)10-16)27-20(23)25/h7-10H,1-6H3
InChIKeyXBKCEGIXEYKGAI-UHFFFAOYSA-N
MW498.21 g/mol
LogP7.03
Rot. Bonds4

About [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate

[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate (PubChem CID 139838820) has the molecular formula C21H22Br2O4 and a molecular weight of 498.21 g/mol. Its IUPAC name is [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate.

Molecular Properties

Compound Name[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
PubChem CID139838820
Molecular FormulaC21H22Br2O4
Molecular Weight498.21 g/mol
Exact Mass495.99
IUPAC Name[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(=O)Br)c(C)c2)cc(C)c1OC(=O)Br
InChIInChI=1S/C21H22Br2O4/c1-11-7-15(8-12(2)17(11)26-19(22)24)21(5,6)16-9-13(3)18(14(4)10-16)27-20(23)25/h7-10H,1-6H3
InChIKeyXBKCEGIXEYKGAI-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.21
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate?
The IUPAC name of [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate (CID 139838820) is [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate.
What is the SMILES notation for [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate?
The canonical SMILES for [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate is Cc1cc(C(C)(C)c2cc(C)c(OC(=O)Br)c(C)c2)cc(C)c1OC(=O)Br.
What is the InChIKey of [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate?
The InChIKey is XBKCEGIXEYKGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O4/c1-11-7-15(8-12(2)17(11)26-19(22)24)21(5,6)16-9-13(3)18(14(4)10-16)27-20(23)25/h7-10H,1-6H3.
What are the key properties of [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate?
[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate has a molecular weight of 498.21 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate is sourced from PubChem (CID 139838820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).