1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene

C28H40Br2O3 — CID 141331937

IUPAC1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene
SMILESCOC(OC(OC)C(C)(C)CCCc1ccccc1Br)C(C)(C)CCCc1ccccc1Br
InChIInChI=1S/C28H40Br2O3/c1-27(2,19-11-15-21-13-7-9-17-23(21)29)25(31-5)33-26(32-6)28(3,4)20-12-16-22-14-8-10-18-24(22)30/h7-10,13-14,17-18,25-26H,11-12,15-16,19-20H2,1-6H3
InChIKeyXLRGLQUGORSYGZ-UHFFFAOYSA-N
MW584.43 g/mol
LogP8.57
Rot. Bonds14

About 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene

1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene (PubChem CID 141331937) has the molecular formula C28H40Br2O3 and a molecular weight of 584.43 g/mol. Its IUPAC name is 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene
PubChem CID141331937
Molecular FormulaC28H40Br2O3
Molecular Weight584.43 g/mol
Exact Mass582.13
IUPAC Name1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene
SMILESCOC(OC(OC)C(C)(C)CCCc1ccccc1Br)C(C)(C)CCCc1ccccc1Br
InChIInChI=1S/C28H40Br2O3/c1-27(2,19-11-15-21-13-7-9-17-23(21)29)25(31-5)33-26(32-6)28(3,4)20-12-16-22-14-8-10-18-24(22)30/h7-10,13-14,17-18,25-26H,11-12,15-16,19-20H2,1-6H3
InChIKeyXLRGLQUGORSYGZ-UHFFFAOYSA-N
XLogP8.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.43
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene?
The IUPAC name of 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene (CID 141331937) is 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene.
What is the SMILES notation for 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene?
The canonical SMILES for 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene is COC(OC(OC)C(C)(C)CCCc1ccccc1Br)C(C)(C)CCCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene?
The InChIKey is XLRGLQUGORSYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40Br2O3/c1-27(2,19-11-15-21-13-7-9-17-23(21)29)25(31-5)33-26(32-6)28(3,4)20-12-16-22-14-8-10-18-24(22)30/h7-10,13-14,17-18,25-26H,11-12,15-16,19-20H2,1-6H3.
What are the key properties of 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene?
1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene has a molecular weight of 584.43 g/mol, XLogP of 8.57, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[5-[5-(2-bromophenyl)-1-methoxy-2,2-dimethylpentoxy]-5-methoxy-4,4-dimethylpentyl]benzene is sourced from PubChem (CID 141331937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).