3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol

C16H13Cl3O3 — CID 54086688

IUPAC3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol
SMILESOc1cc(Cl)c(OCC=CCOc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H13Cl3O3/c17-11-3-5-13(6-4-11)21-7-1-2-8-22-16-14(18)9-12(20)10-15(16)19/h1-6,9-10,20H,7-8H2
InChIKeyMQZKTKUKNHMWRZ-UHFFFAOYSA-N
MW359.64 g/mol
LogP5.37
Rot. Bonds6

About 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol

3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol (PubChem CID 54086688) has the molecular formula C16H13Cl3O3 and a molecular weight of 359.64 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol
PubChem CID54086688
Molecular FormulaC16H13Cl3O3
Molecular Weight359.64 g/mol
Exact Mass357.99
IUPAC Name3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol
SMILESOc1cc(Cl)c(OCC=CCOc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H13Cl3O3/c17-11-3-5-13(6-4-11)21-7-1-2-8-22-16-14(18)9-12(20)10-15(16)19/h1-6,9-10,20H,7-8H2
InChIKeyMQZKTKUKNHMWRZ-UHFFFAOYSA-N
XLogP5.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)but-2-en-1-amine
CID 77110764
4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline
CID 20519139
1-chloro-4-(3-chloroprop-2-enoxy)benzene
CID 4518340
3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol
CID 54299691
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
1,3-dichloro-5-(4-chlorophenoxy)-2-(3,3-dibromoprop-2-enoxy)benzene
CID 139662682
[(E)-3-(4-chlorophenoxy)prop-1-enyl]-trimethylsilane
CID 177477896
3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenol
CID 54186812
4-butoxy-3,5-dichlorophenol
CID 91234331
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
CID 3397879
4-(3-bromoprop-2-enoxy)phenol
CID 139939419
3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenol
CID 54127176

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol (CID 54086688) is 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol is Oc1cc(Cl)c(OCC=CCOc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol?
The InChIKey is MQZKTKUKNHMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O3/c17-11-3-5-13(6-4-11)21-7-1-2-8-22-16-14(18)9-12(20)10-15(16)19/h1-6,9-10,20H,7-8H2.
What are the key properties of 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol?
3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol has a molecular weight of 359.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol is sourced from PubChem (CID 54086688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).