4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate

C29H16N3O5- — CID 4217920

IUPAC4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C29H17N3O5/c33-27-23-14-19(10-12-21(23)22-13-11-20(32(36)37)15-24(22)27)26-25(16-4-2-1-3-5-16)30-28(31-26)17-6-8-18(9-7-17)29(34)35/h1-15H,(H,30,31)(H,34,35)/p-1
InChIKeyLRKUZGQURXMNSR-UHFFFAOYSA-M
MW486.46 g/mol
LogP4.89
Rot. Bonds5

About 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate

4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate (PubChem CID 4217920) has the molecular formula C29H16N3O5- and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate.

Molecular Properties

Compound Name4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate
PubChem CID4217920
Molecular FormulaC29H16N3O5-
Molecular Weight486.46 g/mol
Exact Mass486.11
IUPAC Name4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C29H17N3O5/c33-27-23-14-19(10-12-21(23)22-13-11-20(32(36)37)15-24(22)27)26-25(16-4-2-1-3-5-16)30-28(31-26)17-6-8-18(9-7-17)29(34)35/h1-15H,(H,30,31)(H,34,35)/p-1
InChIKeyLRKUZGQURXMNSR-UHFFFAOYSA-M
XLogP4.89
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[2-(2,4-dichlorophenyl)-5-phenyl-1H-imidazol-4-yl]-7-nitrofluoren-9-one
CID 3117023
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
2,7-bis[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 6617735
2,7-bis[2-(3-iodophenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 3112521
4-[4-[3-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
CID 3123820
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 11980146
4-[4-[4-[4-[2-(4-carboxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 135645773
3-[2-(4-methoxyphenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 135420505
4-(5-naphthalen-1-yl-4-phenyl-1H-imidazol-2-yl)benzoate
CID 7030216
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
CID 101105768

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate?
The IUPAC name of 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate (CID 4217920) is 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate.
What is the SMILES notation for 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate?
The canonical SMILES for 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate is O=C([O-])c1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate?
The InChIKey is LRKUZGQURXMNSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H17N3O5/c33-27-23-14-19(10-12-21(23)22-13-11-20(32(36)37)15-24(22)27)26-25(16-4-2-1-3-5-16)30-28(31-26)17-6-8-18(9-7-17)29(34)35/h1-15H,(H,30,31)(H,34,35)/p-1.
What are the key properties of 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate?
4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate has a molecular weight of 486.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-nitro-9-oxofluoren-2-yl)-5-phenyl-1H-imidazol-2-yl]benzoate is sourced from PubChem (CID 4217920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).