(3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone

C29H20ClFN2O — CID 68500833

IUPAC(3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone
SMILESO=C(c1cccc(Cl)c1F)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20ClFN2O/c30-25-18-10-17-24(27(25)31)28(34)26-19-32-20-33(26)29(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-20H
InChIKeyXQZLZTQXBTVYKW-UHFFFAOYSA-N
MW466.94 g/mol
LogP6.75
Rot. Bonds6

About (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone

(3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone (PubChem CID 68500833) has the molecular formula C29H20ClFN2O and a molecular weight of 466.94 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone
PubChem CID68500833
Molecular FormulaC29H20ClFN2O
Molecular Weight466.94 g/mol
Exact Mass466.12
IUPAC Name(3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone
SMILESO=C(c1cccc(Cl)c1F)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20ClFN2O/c30-25-18-10-17-24(27(25)31)28(34)26-19-32-20-33(26)29(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-20H
InChIKeyXQZLZTQXBTVYKW-UHFFFAOYSA-N
XLogP6.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone (CID 68500833) is (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone is O=C(c1cccc(Cl)c1F)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone?
The InChIKey is XQZLZTQXBTVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN2O/c30-25-18-10-17-24(27(25)31)28(34)26-19-32-20-33(26)29(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-20H.
What are the key properties of (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone?
(3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone has a molecular weight of 466.94 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-(3-tritylimidazol-4-yl)methanone is sourced from PubChem (CID 68500833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).