2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol

C29H28Cl2F2N2O4S — CID 146323643

IUPAC2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C29H28Cl2F2N2O4S/c1-28(2,20-8-7-18(30)13-21(20)31)27-34-26(29(3,4)37)14-35(27)24-9-6-16(10-23(24)33)17-11-22(32)19(15-36)25(12-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
InChIKeyTXVUDLJXJAXXDV-UHFFFAOYSA-N
MW609.52 g/mol
LogP6.57
Rot. Bonds7

About 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol

2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 146323643) has the molecular formula C29H28Cl2F2N2O4S and a molecular weight of 609.52 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
PubChem CID146323643
Molecular FormulaC29H28Cl2F2N2O4S
Molecular Weight609.52 g/mol
Exact Mass608.11
IUPAC Name2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C29H28Cl2F2N2O4S/c1-28(2,20-8-7-18(30)13-21(20)31)27-34-26(29(3,4)37)14-35(27)24-9-6-16(10-23(24)33)17-11-22(32)19(15-36)25(12-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
InChIKeyTXVUDLJXJAXXDV-UHFFFAOYSA-N
XLogP6.57
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol (CID 146323643) is 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is TXVUDLJXJAXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,20-8-7-18(30)13-21(20)31)27-34-26(29(3,4)37)14-35(27)24-9-6-16(10-23(24)33)17-11-22(32)19(15-36)25(12-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3.
What are the key properties of 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 609.52 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 146323643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).