N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C22H18F2N2O5 — CID 10002671

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)/C(NC(=O)c1ccc2c(c1)OC(F)(F)O2)=C(\C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18F2N2O5/c1-21(2,3)19(14(10-25)12-4-6-15-17(8-12)29-11-28-15)26-20(27)13-5-7-16-18(9-13)31-22(23,24)30-16/h4-9H,11H2,1-3H3,(H,26,27)/b19-14-
InChIKeyVLKKEEDRSJGNNK-RGEXLXHISA-N
MW428.39 g/mol
LogP4.45
Rot. Bonds3

About N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 10002671) has the molecular formula C22H18F2N2O5 and a molecular weight of 428.39 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID10002671
Molecular FormulaC22H18F2N2O5
Molecular Weight428.39 g/mol
Exact Mass428.12
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)/C(NC(=O)c1ccc2c(c1)OC(F)(F)O2)=C(\C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18F2N2O5/c1-21(2,3)19(14(10-25)12-4-6-15-17(8-12)29-11-28-15)26-20(27)13-5-7-16-18(9-13)31-22(23,24)30-16/h4-9H,11H2,1-3H3,(H,26,27)/b19-14-
InChIKeyVLKKEEDRSJGNNK-RGEXLXHISA-N
XLogP4.45
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10022411
N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide
CID 85089554
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
N-(1,3-benzodioxole-5-carbonyl)-2-cyanoaziridine-1-carboxamide
CID 21161967
N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 11782753
N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114314347
N-(5-cyano-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 62354122
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920811

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 10002671) is N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is CC(C)(C)/C(NC(=O)c1ccc2c(c1)OC(F)(F)O2)=C(\C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is VLKKEEDRSJGNNK-RGEXLXHISA-N. The full InChI is InChI=1S/C22H18F2N2O5/c1-21(2,3)19(14(10-25)12-4-6-15-17(8-12)29-11-28-15)26-20(27)13-5-7-16-18(9-13)31-22(23,24)30-16/h4-9H,11H2,1-3H3,(H,26,27)/b19-14-.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 428.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10002671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).