N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide

C21H15FN2O6 — CID 24641576

IUPACN-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H15FN2O6/c22-14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)11-23-21(25)17-9-19-20(29-12-28-19)10-18(17)24(26)27/h1-10H,11-12H2,(H,23,25)
InChIKeyDAYBWFJYMPLYBH-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.18
Rot. Bonds6

About N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide

N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 24641576) has the molecular formula C21H15FN2O6 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID24641576
Molecular FormulaC21H15FN2O6
Molecular Weight410.36 g/mol
Exact Mass410.09
IUPAC NameN-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H15FN2O6/c22-14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)11-23-21(25)17-9-19-20(29-12-28-19)10-18(17)24(26)27/h1-10H,11-12H2,(H,23,25)
InChIKeyDAYBWFJYMPLYBH-UHFFFAOYSA-N
XLogP4.18
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.18
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-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide
CID 55964288
N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952094
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
5-fluoro-N-[(2-hydroxyphenyl)methyl]-2-nitrobenzamide
CID 115735454
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 71377223
2,6-diamino-5-fluoro-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843734
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide (CID 24641576) is N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide is O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is DAYBWFJYMPLYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O6/c22-14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)11-23-21(25)17-9-19-20(29-12-28-19)10-18(17)24(26)27/h1-10H,11-12H2,(H,23,25).
What are the key properties of N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide?
N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24641576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).