2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene

C16H21BrCl2O2 — CID 54380239

IUPAC2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCBr
InChIInChI=1S/C16H21BrCl2O2/c1-3-12-10-14(20-9-6-15(18)19)11-13(4-2)16(12)21-8-5-7-17/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyUZJNBFBUWYGKIE-UHFFFAOYSA-N
MW396.15 g/mol
LogP5.67
Rot. Bonds9

About 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene

2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene (PubChem CID 54380239) has the molecular formula C16H21BrCl2O2 and a molecular weight of 396.15 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene.

Molecular Properties

Compound Name2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
PubChem CID54380239
Molecular FormulaC16H21BrCl2O2
Molecular Weight396.15 g/mol
Exact Mass394.01
IUPAC Name2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCBr
InChIInChI=1S/C16H21BrCl2O2/c1-3-12-10-14(20-9-6-15(18)19)11-13(4-2)16(12)21-8-5-7-17/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyUZJNBFBUWYGKIE-UHFFFAOYSA-N
XLogP5.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.15
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene?
The IUPAC name of 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene (CID 54380239) is 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene.
What is the SMILES notation for 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene?
The canonical SMILES for 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCBr.
What is the InChIKey of 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene?
The InChIKey is UZJNBFBUWYGKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrCl2O2/c1-3-12-10-14(20-9-6-15(18)19)11-13(4-2)16(12)21-8-5-7-17/h6,10-11H,3-5,7-9H2,1-2H3.
What are the key properties of 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene?
2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene has a molecular weight of 396.15 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene is sourced from PubChem (CID 54380239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).