2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene

C20H20BrCl3O3 — CID 54296946

IUPAC2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ccc(Br)cc1
InChIInChI=1S/C20H20BrCl3O3/c1-14-12-17(26-11-8-19(23)24)13-18(22)20(14)27-10-3-2-9-25-16-6-4-15(21)5-7-16/h4-8,12-13H,2-3,9-11H2,1H3
InChIKeySBLCZDXZEKBSLY-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.35
Rot. Bonds10

About 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene

2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene (PubChem CID 54296946) has the molecular formula C20H20BrCl3O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
PubChem CID54296946
Molecular FormulaC20H20BrCl3O3
Molecular Weight494.64 g/mol
Exact Mass491.97
IUPAC Name2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ccc(Br)cc1
InChIInChI=1S/C20H20BrCl3O3/c1-14-12-17(26-11-8-19(23)24)13-18(22)20(14)27-10-3-2-9-25-16-6-4-15(21)5-7-16/h4-8,12-13H,2-3,9-11H2,1H3
InChIKeySBLCZDXZEKBSLY-UHFFFAOYSA-N
XLogP7.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene?
The IUPAC name of 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene (CID 54296946) is 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene.
What is the SMILES notation for 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene?
The canonical SMILES for 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene is Cc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene?
The InChIKey is SBLCZDXZEKBSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl3O3/c1-14-12-17(26-11-8-19(23)24)13-18(22)20(14)27-10-3-2-9-25-16-6-4-15(21)5-7-16/h4-8,12-13H,2-3,9-11H2,1H3.
What are the key properties of 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene?
2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene has a molecular weight of 494.64 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene is sourced from PubChem (CID 54296946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).