1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea

C25H20FN3O6 — CID 90097699

IUPAC1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H20FN3O6/c1-13(2)14-6-11-17-20(12-14)35-25(32)18-4-3-5-19(29(33)34)21(18)22(30)24(17,25)28-23(31)27-16-9-7-15(26)8-10-16/h3-13,32H,1-2H3,(H2,27,28,31)
InChIKeySXWWXONHQHWOKU-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.31
Rot. Bonds4

About 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea

1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea (PubChem CID 90097699) has the molecular formula C25H20FN3O6 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea
PubChem CID90097699
Molecular FormulaC25H20FN3O6
Molecular Weight477.45 g/mol
Exact Mass477.13
IUPAC Name1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H20FN3O6/c1-13(2)14-6-11-17-20(12-14)35-25(32)18-4-3-5-19(29(33)34)21(18)22(30)24(17,25)28-23(31)27-16-9-7-15(26)8-10-16/h3-13,32H,1-2H3,(H2,27,28,31)
InChIKeySXWWXONHQHWOKU-UHFFFAOYSA-N
XLogP4.31
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea (CID 90097699) is 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
The InChIKey is SXWWXONHQHWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O6/c1-13(2)14-6-11-17-20(12-14)35-25(32)18-4-3-5-19(29(33)34)21(18)22(30)24(17,25)28-23(31)27-16-9-7-15(26)8-10-16/h3-13,32H,1-2H3,(H2,27,28,31).
What are the key properties of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea?
1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea has a molecular weight of 477.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 90097699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).