4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

C33H23N5O5 — CID 10393210

IUPAC4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(-c4ccc5c(c4)OCO5)c3)c2o1
InChIInChI=1S/C33H23N5O5/c1-37-18-36-17-30(37)33(35,25-8-5-20(16-34)6-9-25)31-14-24-12-26(38(39)40)15-27(32(24)43-31)23-4-2-3-21(11-23)22-7-10-28-29(13-22)42-19-41-28/h2-15,17-18H,19,35H2,1H3
InChIKeyAVDZWVFARVWHQG-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.26
Rot. Bonds6

About 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 10393210) has the molecular formula C33H23N5O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID10393210
Molecular FormulaC33H23N5O5
Molecular Weight569.58 g/mol
Exact Mass569.17
IUPAC Name4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(-c4ccc5c(c4)OCO5)c3)c2o1
InChIInChI=1S/C33H23N5O5/c1-37-18-36-17-30(37)33(35,25-8-5-20(16-34)6-9-25)31-14-24-12-26(38(39)40)15-27(32(24)43-31)23-4-2-3-21(11-23)22-7-10-28-29(13-22)42-19-41-28/h2-15,17-18H,19,35H2,1H3
InChIKeyAVDZWVFARVWHQG-UHFFFAOYSA-N
XLogP6.26
TPSA142.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 10393210) is 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(-c4ccc5c(c4)OCO5)c3)c2o1.
What is the InChIKey of 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is AVDZWVFARVWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O5/c1-37-18-36-17-30(37)33(35,25-8-5-20(16-34)6-9-25)31-14-24-12-26(38(39)40)15-27(32(24)43-31)23-4-2-3-21(11-23)22-7-10-28-29(13-22)42-19-41-28/h2-15,17-18H,19,35H2,1H3.
What are the key properties of 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 569.58 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 10393210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).