8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one

C23H29BrO4 — CID 57027848

IUPAC8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one
SMILESCOc1ccc(C(=O)C(CCCCCCBr)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H29BrO4/c1-26-18-11-9-17(10-12-18)23(25)20(8-6-4-5-7-15-24)21-16-19(27-2)13-14-22(21)28-3/h9-14,16,20H,4-8,15H2,1-3H3
InChIKeySDIDHTTWHQELOZ-UHFFFAOYSA-N
MW449.39 g/mol
LogP6.02
Rot. Bonds12

About 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one

8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one (PubChem CID 57027848) has the molecular formula C23H29BrO4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one.

Molecular Properties

Compound Name8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one
PubChem CID57027848
Molecular FormulaC23H29BrO4
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one
SMILESCOc1ccc(C(=O)C(CCCCCCBr)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H29BrO4/c1-26-18-11-9-17(10-12-18)23(25)20(8-6-4-5-7-15-24)21-16-19(27-2)13-14-22(21)28-3/h9-14,16,20H,4-8,15H2,1-3H3
InChIKeySDIDHTTWHQELOZ-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
CID 102159626
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517
5-bromopentyl 4-methoxybenzoate
CID 164687331
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776
6-(2,5-dimethoxyphenyl)octan-3-one
CID 83938220
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
CID 3983400

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one?
The IUPAC name of 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one (CID 57027848) is 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one.
What is the SMILES notation for 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one?
The canonical SMILES for 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one is COc1ccc(C(=O)C(CCCCCCBr)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one?
The InChIKey is SDIDHTTWHQELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrO4/c1-26-18-11-9-17(10-12-18)23(25)20(8-6-4-5-7-15-24)21-16-19(27-2)13-14-22(21)28-3/h9-14,16,20H,4-8,15H2,1-3H3.
What are the key properties of 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one?
8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one has a molecular weight of 449.39 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)octan-1-one is sourced from PubChem (CID 57027848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).