bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone

C33H24F2N4O3 — CID 70631715

IUPACbis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone
SMILESCn1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1C(=O)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)cn1C
InChIInChI=1S/C33H24F2N4O3/c1-38-19-29(21-3-11-25(12-4-21)41-27-15-7-23(34)8-16-27)36-32(38)31(40)33-37-30(20-39(33)2)22-5-13-26(14-6-22)42-28-17-9-24(35)10-18-28/h3-20H,1-2H3
InChIKeyTWMRJKGBVFVNRR-UHFFFAOYSA-N
MW562.58 g/mol
LogP7.58
Rot. Bonds8

About bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone

bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone (PubChem CID 70631715) has the molecular formula C33H24F2N4O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone.

Molecular Properties

Compound Namebis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone
PubChem CID70631715
Molecular FormulaC33H24F2N4O3
Molecular Weight562.58 g/mol
Exact Mass562.18
IUPAC Namebis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone
SMILESCn1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1C(=O)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)cn1C
InChIInChI=1S/C33H24F2N4O3/c1-38-19-29(21-3-11-25(12-4-21)41-27-15-7-23(34)8-16-27)36-32(38)31(40)33-37-30(20-39(33)2)22-5-13-26(14-6-22)42-28-17-9-24(35)10-18-28/h3-20H,1-2H3
InChIKeyTWMRJKGBVFVNRR-UHFFFAOYSA-N
XLogP7.58
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone?
The IUPAC name of bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone (CID 70631715) is bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone.
What is the SMILES notation for bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone?
The canonical SMILES for bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone is Cn1cc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1C(=O)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)cn1C.
What is the InChIKey of bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone?
The InChIKey is TWMRJKGBVFVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N4O3/c1-38-19-29(21-3-11-25(12-4-21)41-27-15-7-23(34)8-16-27)36-32(38)31(40)33-37-30(20-39(33)2)22-5-13-26(14-6-22)42-28-17-9-24(35)10-18-28/h3-20H,1-2H3.
What are the key properties of bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone?
bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone has a molecular weight of 562.58 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone is sourced from PubChem (CID 70631715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).