5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide

C20H16N2O7 — CID 19463925

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O7/c1-12-2-5-15(16(8-12)22(24)25)21-20(23)18-7-4-14(29-18)10-26-13-3-6-17-19(9-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,21,23)
InChIKeyPFDPURBAUNHEFP-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.06
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide

5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide (PubChem CID 19463925) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
PubChem CID19463925
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O7/c1-12-2-5-15(16(8-12)22(24)25)21-20(23)18-7-4-14(29-18)10-26-13-3-6-17-19(9-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,21,23)
InChIKeyPFDPURBAUNHEFP-UHFFFAOYSA-N
XLogP4.06
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-2-nitrophenyl)-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413316
5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19464007
5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
CID 19450848
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 19463936
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107
5-(1,3-benzodioxol-5-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19463886
5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19465711
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
5-[(4-acetylphenoxy)methyl]-N-(4-chloro-2-nitrophenyl)furan-2-carboxamide
CID 19455225
5-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)furan-2-carboxamide
CID 19465699
5-(1,3-benzodioxol-5-yloxymethyl)-N-[2-(difluoromethoxy)phenyl]furan-2-carboxamide
CID 19465619
5-[(3-methoxyphenoxy)methyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 19412725

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide (CID 19463925) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is PFDPURBAUNHEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-12-2-5-15(16(8-12)22(24)25)21-20(23)18-7-4-14(29-18)10-26-13-3-6-17-19(9-13)28-11-27-17/h2-9H,10-11H2,1H3,(H,21,23).
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 396.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19463925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).