3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile

C18H12BrClFN3O3 — CID 91186260

IUPAC3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
SMILESCc1c(O)[nH]c(=O)n1Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C18H12BrClFN3O3/c1-9-17(25)23-18(26)24(9)8-11-2-3-14(19)16(15(11)21)27-13-5-10(7-22)4-12(20)6-13/h2-6,25H,8H2,1H3,(H,23,26)
InChIKeySUHLTFJSMKJKSN-UHFFFAOYSA-N
MW452.67 g/mol
LogP4.46
Rot. Bonds4

About 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile

3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile (PubChem CID 91186260) has the molecular formula C18H12BrClFN3O3 and a molecular weight of 452.67 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
PubChem CID91186260
Molecular FormulaC18H12BrClFN3O3
Molecular Weight452.67 g/mol
Exact Mass450.97
IUPAC Name3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
SMILESCc1c(O)[nH]c(=O)n1Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C18H12BrClFN3O3/c1-9-17(25)23-18(26)24(9)8-11-2-3-14(19)16(15(11)21)27-13-5-10(7-22)4-12(20)6-13/h2-6,25H,8H2,1H3,(H,23,26)
InChIKeySUHLTFJSMKJKSN-UHFFFAOYSA-N
XLogP4.46
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid
CID 151876657
3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
CID 86575295
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile (CID 91186260) is 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile is Cc1c(O)[nH]c(=O)n1Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?
The InChIKey is SUHLTFJSMKJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFN3O3/c1-9-17(25)23-18(26)24(9)8-11-2-3-14(19)16(15(11)21)27-13-5-10(7-22)4-12(20)6-13/h2-6,25H,8H2,1H3,(H,23,26).
What are the key properties of 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile has a molecular weight of 452.67 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 91186260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).