3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide

C17H15Cl2F2NO3 — CID 123302399

IUPAC3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCCCOc2ccc(Cl)cc2Cl)c1F
InChIInChI=1S/C17H15Cl2F2NO3/c18-10-3-5-13(11(19)9-10)24-7-1-2-8-25-14-6-4-12(20)15(16(14)21)17(22)23/h3-6,9H,1-2,7-8H2,(H2,22,23)
InChIKeyMDMPUORQZTZIOF-UHFFFAOYSA-N
MW390.21 g/mol
LogP4.61
Rot. Bonds8

About 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide

3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide (PubChem CID 123302399) has the molecular formula C17H15Cl2F2NO3 and a molecular weight of 390.21 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide
PubChem CID123302399
Molecular FormulaC17H15Cl2F2NO3
Molecular Weight390.21 g/mol
Exact Mass389.04
IUPAC Name3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCCCOc2ccc(Cl)cc2Cl)c1F
InChIInChI=1S/C17H15Cl2F2NO3/c18-10-3-5-13(11(19)9-10)24-7-1-2-8-25-14-6-4-12(20)15(16(14)21)17(22)23/h3-6,9H,1-2,7-8H2,(H2,22,23)
InChIKeyMDMPUORQZTZIOF-UHFFFAOYSA-N
XLogP4.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 54.61
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 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide (CID 123302399) is 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCCCCOc2ccc(Cl)cc2Cl)c1F.
What is the InChIKey of 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide?
The InChIKey is MDMPUORQZTZIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2NO3/c18-10-3-5-13(11(19)9-10)24-7-1-2-8-25-14-6-4-12(20)15(16(14)21)17(22)23/h3-6,9H,1-2,7-8H2,(H2,22,23).
What are the key properties of 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide?
3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide has a molecular weight of 390.21 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenoxy)butoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 123302399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).