N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide

C20H14ClF2NO4 — CID 90393687

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide
SMILESCc1coc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H14ClF2NO4/c1-10-9-26-11(2)18(10)19(25)24-13-5-3-12(4-6-13)14-7-16-17(8-15(14)21)28-20(22,23)27-16/h3-9H,1-2H3,(H,24,25)
InChIKeyJGVALOPSLXPHMY-UHFFFAOYSA-N
MW405.78 g/mol
LogP5.79
Rot. Bonds3

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide (PubChem CID 90393687) has the molecular formula C20H14ClF2NO4 and a molecular weight of 405.78 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide
PubChem CID90393687
Molecular FormulaC20H14ClF2NO4
Molecular Weight405.78 g/mol
Exact Mass405.06
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide
SMILESCc1coc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H14ClF2NO4/c1-10-9-26-11(2)18(10)19(25)24-13-5-3-12(4-6-13)14-7-16-17(8-15(14)21)28-20(22,23)27-16/h3-9H,1-2H3,(H,24,25)
InChIKeyJGVALOPSLXPHMY-UHFFFAOYSA-N
XLogP5.79
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.78
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide (CID 90393687) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide is Cc1coc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
The InChIKey is JGVALOPSLXPHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO4/c1-10-9-26-11(2)18(10)19(25)24-13-5-3-12(4-6-13)14-7-16-17(8-15(14)21)28-20(22,23)27-16/h3-9H,1-2H3,(H,24,25).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide has a molecular weight of 405.78 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide is sourced from PubChem (CID 90393687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).