4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one

C19H15Cl4FO3 — CID 86613088

IUPAC4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H15Cl4FO3/c20-15-10-14(26-9-7-18(22)23)11-16(21)19(15)27-8-1-2-17(25)12-3-5-13(24)6-4-12/h3-7,10-11H,1-2,8-9H2
InChIKeyROBPSQJRFKQVIE-UHFFFAOYSA-N
MW452.14 g/mol
LogP6.87
Rot. Bonds9

About 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one (PubChem CID 86613088) has the molecular formula C19H15Cl4FO3 and a molecular weight of 452.14 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
PubChem CID86613088
Molecular FormulaC19H15Cl4FO3
Molecular Weight452.14 g/mol
Exact Mass449.98
IUPAC Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H15Cl4FO3/c20-15-10-14(26-9-7-18(22)23)11-16(21)19(15)27-8-1-2-17(25)12-3-5-13(24)6-4-12/h3-7,10-11H,1-2,8-9H2
InChIKeyROBPSQJRFKQVIE-UHFFFAOYSA-N
XLogP6.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.14
LogP ≤ 56.87
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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Related Compounds

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]pentan-1-one
CID 18430231
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-3-(4-fluorophenyl)-4-nitrobutan-1-one
CID 141447481
1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]ethanone
CID 18429564
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-piperidin-1-ylbutan-1-one
CID 19356542
1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54013640
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
CID 54045208
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide
CID 19356543
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one (CID 86613088) is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one is O=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is ROBPSQJRFKQVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl4FO3/c20-15-10-14(26-9-7-18(22)23)11-16(21)19(15)27-8-1-2-17(25)12-3-5-13(24)6-4-12/h3-7,10-11H,1-2,8-9H2.
What are the key properties of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one?
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 452.14 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 86613088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).