4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide

C20H16Cl4F3NO3 — CID 19356549

IUPAC4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16Cl4F3NO3/c21-15-10-14(30-9-7-17(23)24)11-16(22)19(15)31-8-1-2-18(29)28-13-5-3-12(4-6-13)20(25,26)27/h3-7,10-11H,1-2,8-9H2,(H,28,29)
InChIKeyQCJOQOCZRYTVOB-UHFFFAOYSA-N
MW517.16 g/mol
LogP7.51
Rot. Bonds9

About 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 19356549) has the molecular formula C20H16Cl4F3NO3 and a molecular weight of 517.16 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID19356549
Molecular FormulaC20H16Cl4F3NO3
Molecular Weight517.16 g/mol
Exact Mass514.98
IUPAC Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16Cl4F3NO3/c21-15-10-14(30-9-7-17(23)24)11-16(22)19(15)31-8-1-2-18(29)28-13-5-3-12(4-6-13)20(25,26)27/h3-7,10-11H,1-2,8-9H2,(H,28,29)
InChIKeyQCJOQOCZRYTVOB-UHFFFAOYSA-N
XLogP7.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 57.51
H-Bond Donors ≤ 51
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 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide (CID 19356549) is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide is O=C(CCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is QCJOQOCZRYTVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4F3NO3/c21-15-10-14(30-9-7-17(23)24)11-16(22)19(15)31-8-1-2-18(29)28-13-5-3-12(4-6-13)20(25,26)27/h3-7,10-11H,1-2,8-9H2,(H,28,29).
What are the key properties of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide?
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 517.16 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 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]-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 19356549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).