N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide

C20H16N2O6 — CID 4827251

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16N2O6/c23-20(21-11-15-12-26-17-3-1-2-4-18(17)27-15)19-10-9-16(28-19)13-5-7-14(8-6-13)22(24)25/h1-10,15H,11-12H2,(H,21,23)
InChIKeyXIOKQVQVZWBGLB-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.42
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 4827251) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID4827251
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16N2O6/c23-20(21-11-15-12-26-17-3-1-2-4-18(17)27-15)19-10-9-16(28-19)13-5-7-14(8-6-13)22(24)25/h1-10,15H,11-12H2,(H,21,23)
InChIKeyXIOKQVQVZWBGLB-UHFFFAOYSA-N
XLogP3.42
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methylsulfanylfuran-2-carboxamide
CID 86940495
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 38153842
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 42924619
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide (CID 4827251) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide is O=C(NCC1COc2ccccc2O1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is XIOKQVQVZWBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-20(21-11-15-12-26-17-3-1-2-4-18(17)27-15)19-10-9-16(28-19)13-5-7-14(8-6-13)22(24)25/h1-10,15H,11-12H2,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 380.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 4827251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).