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

C22H18ClF2NO4 — CID 90393698

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide
SMILESCCc1coc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C22H18ClF2NO4/c1-3-12-11-28-17(4-2)20(12)21(27)26-14-7-5-13(6-8-14)15-9-18-19(10-16(15)23)30-22(24,25)29-18/h5-11H,3-4H2,1-2H3,(H,26,27)
InChIKeyWEAUFBFSOFEDPA-UHFFFAOYSA-N
MW433.84 g/mol
LogP6.30
Rot. Bonds5

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

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide (PubChem CID 90393698) has the molecular formula C22H18ClF2NO4 and a molecular weight of 433.84 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide
PubChem CID90393698
Molecular FormulaC22H18ClF2NO4
Molecular Weight433.84 g/mol
Exact Mass433.09
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide
SMILESCCc1coc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C22H18ClF2NO4/c1-3-12-11-28-17(4-2)20(12)21(27)26-14-7-5-13(6-8-14)15-9-18-19(10-16(15)23)30-22(24,25)29-18/h5-11H,3-4H2,1-2H3,(H,26,27)
InChIKeyWEAUFBFSOFEDPA-UHFFFAOYSA-N
XLogP6.30
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.84
LogP ≤ 56.30
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-diethylfuran-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide (CID 90393698) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide is CCc1coc(CC)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-diethylfuran-3-carboxamide?
The InChIKey is WEAUFBFSOFEDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2NO4/c1-3-12-11-28-17(4-2)20(12)21(27)26-14-7-5-13(6-8-14)15-9-18-19(10-16(15)23)30-22(24,25)29-18/h5-11H,3-4H2,1-2H3,(H,26,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide has a molecular weight of 433.84 g/mol, XLogP of 6.30, 5 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-diethylfuran-3-carboxamide is sourced from PubChem (CID 90393698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).