1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one

C26H23ClFN3O2 — CID 166165658

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCNC1(c2cccc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)c2)CC1
InChIInChI=1S/C26H23ClFN3O2/c1-29-26(8-9-26)18-5-3-4-16(12-18)20-14-19(28)15-21(24(20)32)17-6-7-23(22(27)13-17)31-11-10-30(2)25(31)33/h3-7,10-15,29,32H,8-9H2,1-2H3
InChIKeyKWEAAAZTJHKYJE-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.22
Rot. Bonds5

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165658) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165658
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCNC1(c2cccc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)c2)CC1
InChIInChI=1S/C26H23ClFN3O2/c1-29-26(8-9-26)18-5-3-4-16(12-18)20-14-19(28)15-21(24(20)32)17-6-7-23(22(27)13-17)31-11-10-30(2)25(31)33/h3-7,10-15,29,32H,8-9H2,1-2H3
InChIKeyKWEAAAZTJHKYJE-UHFFFAOYSA-N
XLogP5.22
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Chloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylurea
CID 46229355
US20240226096, Example I-1
CID 166166794
3-[5-Chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[2-(2-fluorophenyl)-2-methylpropyl]-1-methylurea
CID 19960435
1-[(5-Chloro-2-hydroxyphenyl)methyl]-1-(2,4-difluorophenyl)-3-phenylurea
CID 46840694
[4-[[3-(3-Chlorophenyl)-2-fluoro-4-hydroxyphenyl]methyl]phenyl]urea
CID 58020201
1-[(5-Chloro-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
CID 141227305
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-(3-hydroxyphenyl)phenyl]phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one
CID 166165654
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
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165684
1-[4-[3-[3-[3-(Aminomethyl)phenyl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166165688

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165658) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one is CNC1(c2cccc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)c2)CC1.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is KWEAAAZTJHKYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-29-26(8-9-26)18-5-3-4-16(12-18)20-14-19(28)15-21(24(20)32)17-6-7-23(22(27)13-17)31-11-10-30(2)25(31)33/h3-7,10-15,29,32H,8-9H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 463.94 g/mol, XLogP of 5.22, 5 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-[1-(methylamino)cyclopropyl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).