1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone

C29H20BrF3N2O2 — CID 67429012

IUPAC1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone
SMILESCOc1c(F)cccc1-c1cccc(-n2cnc(C(=O)c3cccc(F)c3)c2)c1.Fc1ccc(Br)cc1
InChIInChI=1S/C23H16F2N2O2.C6H4BrF/c1-29-23-19(9-4-10-20(23)25)15-5-3-8-18(12-15)27-13-21(26-14-27)22(28)16-6-2-7-17(24)11-16;7-5-1-3-6(8)4-2-5/h2-14H,1H3;1-4H
InChIKeyWTVOUSRHGBSHKF-UHFFFAOYSA-N
MW565.39 g/mol
LogP7.65
Rot. Bonds5

About 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone

1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone (PubChem CID 67429012) has the molecular formula C29H20BrF3N2O2 and a molecular weight of 565.39 g/mol. Its IUPAC name is 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone
PubChem CID67429012
Molecular FormulaC29H20BrF3N2O2
Molecular Weight565.39 g/mol
Exact Mass564.07
IUPAC Name1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone
SMILESCOc1c(F)cccc1-c1cccc(-n2cnc(C(=O)c3cccc(F)c3)c2)c1.Fc1ccc(Br)cc1
InChIInChI=1S/C23H16F2N2O2.C6H4BrF/c1-29-23-19(9-4-10-20(23)25)15-5-3-8-18(12-15)27-13-21(26-14-27)22(28)16-6-2-7-17(24)11-16;7-5-1-3-6(8)4-2-5/h2-14H,1H3;1-4H
InChIKeyWTVOUSRHGBSHKF-UHFFFAOYSA-N
XLogP7.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.39
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
The IUPAC name of 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone (CID 67429012) is 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone is COc1c(F)cccc1-c1cccc(-n2cnc(C(=O)c3cccc(F)c3)c2)c1.Fc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
The InChIKey is WTVOUSRHGBSHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O2.C6H4BrF/c1-29-23-19(9-4-10-20(23)25)15-5-3-8-18(12-15)27-13-21(26-14-27)22(28)16-6-2-7-17(24)11-16;7-5-1-3-6(8)4-2-5/h2-14H,1H3;1-4H.
What are the key properties of 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone has a molecular weight of 565.39 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluorobenzene;[1-[3-(3-fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 67429012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).