11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene

C63H106Br4Cl2O9 — CID 158811647

IUPAC11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(C(=O)CCCCCCCCCCBr)c1.COc1ccc(OC)cc1.O=C(Cl)CCCCCCCCCCCBr.O=C(Cl)CCCCCCCCCCCBr.O=C(O)CCCCCCCCCCCBr
InChIInChI=1S/C19H29BrO3.2C12H22BrClO.C12H23BrO2.C8H10O2/c1-22-16-12-13-19(23-2)17(15-16)18(21)11-9-7-5-3-4-6-8-10-14-20;3*13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;1-9-7-3-5-8(10-2)6-4-7/h12-13,15H,3-11,14H2,1-2H3;2*1-11H2;1-11H2,(H,14,15);3-6H,1-2H3
InChIKeyIUTOBBYQIHAKMJ-UHFFFAOYSA-N
MW1398.05 g/mol
LogP21.96
Rot. Bonds48

About 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene

11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene (PubChem CID 158811647) has the molecular formula C63H106Br4Cl2O9 and a molecular weight of 1398.05 g/mol. Its IUPAC name is 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene.

Molecular Properties

Compound Name11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene
PubChem CID158811647
Molecular FormulaC63H106Br4Cl2O9
Molecular Weight1398.05 g/mol
Exact Mass1392.39
IUPAC Name11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(C(=O)CCCCCCCCCCBr)c1.COc1ccc(OC)cc1.O=C(Cl)CCCCCCCCCCCBr.O=C(Cl)CCCCCCCCCCCBr.O=C(O)CCCCCCCCCCCBr
InChIInChI=1S/C19H29BrO3.2C12H22BrClO.C12H23BrO2.C8H10O2/c1-22-16-12-13-19(23-2)17(15-16)18(21)11-9-7-5-3-4-6-8-10-14-20;3*13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;1-9-7-3-5-8(10-2)6-4-7/h12-13,15H,3-11,14H2,1-2H3;2*1-11H2;1-11H2,(H,14,15);3-6H,1-2H3
InChIKeyIUTOBBYQIHAKMJ-UHFFFAOYSA-N
XLogP21.96
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.05
LogP ≤ 521.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene 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

5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323

Frequently Asked Questions

What is the IUPAC name of 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene?
The IUPAC name of 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene (CID 158811647) is 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene.
What is the SMILES notation for 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene?
The canonical SMILES for 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene is COc1ccc(OC)c(C(=O)CCCCCCCCCCBr)c1.COc1ccc(OC)cc1.O=C(Cl)CCCCCCCCCCCBr.O=C(Cl)CCCCCCCCCCCBr.O=C(O)CCCCCCCCCCCBr.
What is the InChIKey of 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene?
The InChIKey is IUTOBBYQIHAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO3.2C12H22BrClO.C12H23BrO2.C8H10O2/c1-22-16-12-13-19(23-2)17(15-16)18(21)11-9-7-5-3-4-6-8-10-14-20;3*13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;1-9-7-3-5-8(10-2)6-4-7/h12-13,15H,3-11,14H2,1-2H3;2*1-11H2;1-11H2,(H,14,15);3-6H,1-2H3.
What are the key properties of 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene?
11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene has a molecular weight of 1398.05 g/mol, XLogP of 21.96, 48 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene is sourced from PubChem (CID 158811647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).