4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol

C24H18BrFN4O2 — CID 136657033

IUPAC4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(C=Nc2nc(-c3ccccc3)cn2N=Cc2ccc(F)cc2)c1O
InChIInChI=1S/C24H18BrFN4O2/c1-32-22-12-19(25)11-18(23(22)31)14-27-24-29-21(17-5-3-2-4-6-17)15-30(24)28-13-16-7-9-20(26)10-8-16/h2-15,31H,1H3
InChIKeyDHVJWNJQVTWBSF-UHFFFAOYSA-N
MW493.34 g/mol
LogP5.80
Rot. Bonds6

About 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol

4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol (PubChem CID 136657033) has the molecular formula C24H18BrFN4O2 and a molecular weight of 493.34 g/mol. Its IUPAC name is 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol
PubChem CID136657033
Molecular FormulaC24H18BrFN4O2
Molecular Weight493.34 g/mol
Exact Mass492.06
IUPAC Name4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(C=Nc2nc(-c3ccccc3)cn2N=Cc2ccc(F)cc2)c1O
InChIInChI=1S/C24H18BrFN4O2/c1-32-22-12-19(25)11-18(23(22)31)14-27-24-29-21(17-5-3-2-4-6-17)15-30(24)28-13-16-7-9-20(26)10-8-16/h2-15,31H,1H3
InChIKeyDHVJWNJQVTWBSF-UHFFFAOYSA-N
XLogP5.80
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol (CID 136657033) is 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol is COc1cc(Br)cc(C=Nc2nc(-c3ccccc3)cn2N=Cc2ccc(F)cc2)c1O.
What is the InChIKey of 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is DHVJWNJQVTWBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O2/c1-32-22-12-19(25)11-18(23(22)31)14-27-24-29-21(17-5-3-2-4-6-17)15-30(24)28-13-16-7-9-20(26)10-8-16/h2-15,31H,1H3.
What are the key properties of 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol?
4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 493.34 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-[(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 136657033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).