1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea

C23H22FN5O6 — CID 86577291

IUPAC1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea
SMILESCOCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc(NC(=O)Nc3ccc(F)cc3)c(OC)cc21
InChIInChI=1S/C23H22FN5O6/c1-33-11-3-10-28-18-13-20(34-2)17(27-23(30)25-15-6-4-14(24)5-7-15)12-16(18)26-22(28)19-8-9-21(35-19)29(31)32/h4-9,12-13H,3,10-11H2,1-2H3,(H2,25,27,30)
InChIKeyDYNZHDIWSSGUDX-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.03
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea

1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea (PubChem CID 86577291) has the molecular formula C23H22FN5O6 and a molecular weight of 483.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea
PubChem CID86577291
Molecular FormulaC23H22FN5O6
Molecular Weight483.46 g/mol
Exact Mass483.16
IUPAC Name1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea
SMILESCOCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc(NC(=O)Nc3ccc(F)cc3)c(OC)cc21
InChIInChI=1S/C23H22FN5O6/c1-33-11-3-10-28-18-13-20(34-2)17(27-23(30)25-15-6-4-14(24)5-7-15)12-16(18)26-22(28)19-8-9-21(35-19)29(31)32/h4-9,12-13H,3,10-11H2,1-2H3,(H2,25,27,30)
InChIKeyDYNZHDIWSSGUDX-UHFFFAOYSA-N
XLogP5.03
TPSA133.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea (CID 86577291) is 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea is COCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc(NC(=O)Nc3ccc(F)cc3)c(OC)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea?
The InChIKey is DYNZHDIWSSGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O6/c1-33-11-3-10-28-18-13-20(34-2)17(27-23(30)25-15-6-4-14(24)5-7-15)12-16(18)26-22(28)19-8-9-21(35-19)29(31)32/h4-9,12-13H,3,10-11H2,1-2H3,(H2,25,27,30).
What are the key properties of 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea?
1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea has a molecular weight of 483.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[6-methoxy-1-(3-methoxypropyl)-2-(5-nitrofuran-2-yl)benzimidazol-5-yl]urea is sourced from PubChem (CID 86577291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).