1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one

C28H18ClFN2O3 — CID 166165654

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one
SMILESCn1c#cn(-c2ccc(-c3cc(F)cc(-c4cccc(-c5cccc(O)c5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H18ClFN2O3/c1-31-10-11-32(28(31)35)26-9-8-20(14-25(26)29)24-16-21(30)15-23(27(24)34)19-6-2-4-17(12-19)18-5-3-7-22(33)13-18/h2-9,12-16,33-34H,1H3
InChIKeyIJKKIEVZLGEFOM-UHFFFAOYSA-N
MW484.91 g/mol
LogP5.98
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one (PubChem CID 166165654) has the molecular formula C28H18ClFN2O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one
PubChem CID166165654
Molecular FormulaC28H18ClFN2O3
Molecular Weight484.91 g/mol
Exact Mass484.10
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one
SMILESCn1c#cn(-c2ccc(-c3cc(F)cc(-c4cccc(-c5cccc(O)c5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H18ClFN2O3/c1-31-10-11-32(28(31)35)26-9-8-20(14-25(26)29)24-16-21(30)15-23(27(24)34)19-6-2-4-17(12-19)18-5-3-7-22(33)13-18/h2-9,12-16,33-34H,1H3
InChIKeyIJKKIEVZLGEFOM-UHFFFAOYSA-N
XLogP5.98
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US20240226096, Example I-1
CID 166166794
[4-[[3-(3-Chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]phenyl]urea
CID 58020201
1-[4-[3-[3-(4-Tert-butylpiperazin-1-yl)-5-fluorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166165606
1-[2-Chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one
CID 166165658
1-[4-[3-[3-(4-Tert-butylpiperazin-1-yl)-4-chlorophenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166165671
1-[4-[3-[3-(4-Tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one
CID 166165675
1-[4-[3-[3-[3-(Aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166165688
3-[4-[3-[3-(4-tert-butylpiperazin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-1H-imidazol-2-one
CID 166165713
5-[3-[3-Chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-3-piperidin-1-ylpyridin-2-one
CID 166165739
4-Tert-butyl-1-[3-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]phenyl]piperazin-2-one
CID 166165785
4-[3-[3-Chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one
CID 166165801
1-[4-[3-[3-(3-Amino-3-methylbut-1-ynyl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166165808

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one (CID 166165654) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one is Cn1c#cn(-c2ccc(-c3cc(F)cc(-c4cccc(-c5cccc(O)c5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
The InChIKey is IJKKIEVZLGEFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClFN2O3/c1-31-10-11-32(28(31)35)26-9-8-20(14-25(26)29)24-16-21(30)15-23(27(24)34)19-6-2-4-17(12-19)18-5-3-7-22(33)13-18/h2-9,12-16,33-34H,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one has a molecular weight of 484.91 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one is sourced from PubChem (CID 166165654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).