1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol

C29H28Cl2F2N2O2S — CID 66740246

IUPAC1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H28Cl2F2N2O2S/c1-28(2,36)17-37-25-12-6-19(13-24(25)31)29(3,4)26-15-34-27(35(26)22-10-8-20(32)9-11-22)38-16-18-5-7-21(33)14-23(18)30/h5-15,36H,16-17H2,1-4H3
InChIKeyBOXGSLKKHKIREO-UHFFFAOYSA-N
MW577.52 g/mol
LogP8.23
Rot. Bonds9

About 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol

1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol (PubChem CID 66740246) has the molecular formula C29H28Cl2F2N2O2S and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol
PubChem CID66740246
Molecular FormulaC29H28Cl2F2N2O2S
Molecular Weight577.52 g/mol
Exact Mass576.12
IUPAC Name1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H28Cl2F2N2O2S/c1-28(2,36)17-37-25-12-6-19(13-24(25)31)29(3,4)26-15-34-27(35(26)22-10-8-20(32)9-11-22)38-16-18-5-7-21(33)14-23(18)30/h5-15,36H,16-17H2,1-4H3
InChIKeyBOXGSLKKHKIREO-UHFFFAOYSA-N
XLogP8.23
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol (CID 66740246) is 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol?
The InChIKey is BOXGSLKKHKIREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O2S/c1-28(2,36)17-37-25-12-6-19(13-24(25)31)29(3,4)26-15-34-27(35(26)22-10-8-20(32)9-11-22)38-16-18-5-7-21(33)14-23(18)30/h5-15,36H,16-17H2,1-4H3.
What are the key properties of 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol?
1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol has a molecular weight of 577.52 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 66740246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).