N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide

C16H12ClFN2O4 — CID 44999501

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H12ClFN2O4/c17-10-2-3-12(11(18)6-10)20-16(22)15(21)19-7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,19,21)(H,20,22)
InChIKeyVIWJARHVHKIFKC-UHFFFAOYSA-N
MW350.73 g/mol
LogP2.46
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide (PubChem CID 44999501) has the molecular formula C16H12ClFN2O4 and a molecular weight of 350.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
PubChem CID44999501
Molecular FormulaC16H12ClFN2O4
Molecular Weight350.73 g/mol
Exact Mass350.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H12ClFN2O4/c17-10-2-3-12(11(18)6-10)20-16(22)15(21)19-7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,19,21)(H,20,22)
InChIKeyVIWJARHVHKIFKC-UHFFFAOYSA-N
XLogP2.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
CID 86996452
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide
CID 44999738
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
CID 166184902
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N-[(4-chlorophenyl)methyl]-N'-(2,4-difluorophenyl)oxamide
CID 2986647
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
CID 6465931
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide (CID 44999501) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide?
The InChIKey is VIWJARHVHKIFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4/c17-10-2-3-12(11(18)6-10)20-16(22)15(21)19-7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide has a molecular weight of 350.73 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide is sourced from PubChem (CID 44999501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).