N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

C19H17F2NO6 — CID 38712079

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1OC
InChIInChI=1S/C19H17F2NO6/c1-25-14-6-3-11(9-16(14)26-2)13(23)5-8-18(24)22-12-4-7-15-17(10-12)28-19(20,21)27-15/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,22,24)
InChIKeyYATNFIAVPXKTBG-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.63
Rot. Bonds7

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (PubChem CID 38712079) has the molecular formula C19H17F2NO6 and a molecular weight of 393.34 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
PubChem CID38712079
Molecular FormulaC19H17F2NO6
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1OC
InChIInChI=1S/C19H17F2NO6/c1-25-14-6-3-11(9-16(14)26-2)13(23)5-8-18(24)22-12-4-7-15-17(10-12)28-19(20,21)27-15/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,22,24)
InChIKeyYATNFIAVPXKTBG-UHFFFAOYSA-N
XLogP3.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931756
N-(3-chloro-4-methoxyphenyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 18096944
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55407689
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(ethoxymethyl)-4-methoxybenzamide
CID 24516145
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 51116933
6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
CID 24691510
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
4-(4-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-oxobutanamide
CID 32518368
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 5008005

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide (CID 38712079) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1OC.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
The InChIKey is YATNFIAVPXKTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO6/c1-25-14-6-3-11(9-16(14)26-2)13(23)5-8-18(24)22-12-4-7-15-17(10-12)28-19(20,21)27-15/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,22,24).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide has a molecular weight of 393.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 38712079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).