2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one

C28H15Cl2N3O3 — CID 3117023

IUPAC2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one
SMILESO=C1c2cc(-c3nc(-c4ccc(Cl)cc4Cl)[nH]c3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C28H15Cl2N3O3/c29-17-7-10-21(24(30)13-17)28-31-25(15-4-2-1-3-5-15)26(32-28)16-6-9-19-20-11-8-18(33(35)36)14-23(20)27(34)22(19)12-16/h1-14H,(H,31,32)
InChIKeyAHPSJMOAZXENFZ-UHFFFAOYSA-N
MW512.35 g/mol
LogP7.84
Rot. Bonds4

About 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one

2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one (PubChem CID 3117023) has the molecular formula C28H15Cl2N3O3 and a molecular weight of 512.35 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one
PubChem CID3117023
Molecular FormulaC28H15Cl2N3O3
Molecular Weight512.35 g/mol
Exact Mass511.05
IUPAC Name2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one
SMILESO=C1c2cc(-c3nc(-c4ccc(Cl)cc4Cl)[nH]c3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C28H15Cl2N3O3/c29-17-7-10-21(24(30)13-17)28-31-25(15-4-2-1-3-5-15)26(32-28)16-6-9-19-20-11-8-18(33(35)36)14-23(20)27(34)22(19)12-16/h1-14H,(H,31,32)
InChIKeyAHPSJMOAZXENFZ-UHFFFAOYSA-N
XLogP7.84
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', '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 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one (CID 3117023) is 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one is O=C1c2cc(-c3nc(-c4ccc(Cl)cc4Cl)[nH]c3-c3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one?
The InChIKey is AHPSJMOAZXENFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15Cl2N3O3/c29-17-7-10-21(24(30)13-17)28-31-25(15-4-2-1-3-5-15)26(32-28)16-6-9-19-20-11-8-18(33(35)36)14-23(20)27(34)22(19)12-16/h1-14H,(H,31,32).
What are the key properties of 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one?
2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one has a molecular weight of 512.35 g/mol, XLogP of 7.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one is sourced from PubChem (CID 3117023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).