2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol

C26H24Cl2N2O4S — CID 59251429

IUPAC2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C26H24Cl2N2O4S/c1-26(2,32)24-14-30(25(29-24)19-6-4-5-7-20(19)27)22-11-10-16(12-21(22)28)17-8-9-18(15-31)23(13-17)35(3,33)34/h4-14,31-32H,15H2,1-3H3
InChIKeyXEDVLZJWBUUULB-UHFFFAOYSA-N
MW531.46 g/mol
LogP5.64
Rot. Bonds6

About 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol

2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol (PubChem CID 59251429) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol
PubChem CID59251429
Molecular FormulaC26H24Cl2N2O4S
Molecular Weight531.46 g/mol
Exact Mass530.08
IUPAC Name2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2Cl)c(-c2ccccc2Cl)n1
InChIInChI=1S/C26H24Cl2N2O4S/c1-26(2,32)24-14-30(25(29-24)19-6-4-5-7-20(19)27)22-11-10-16(12-21(22)28)17-8-9-18(15-31)23(13-17)35(3,33)34/h4-14,31-32H,15H2,1-3H3
InChIKeyXEDVLZJWBUUULB-UHFFFAOYSA-N
XLogP5.64
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol (CID 59251429) is 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2Cl)c(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol?
The InChIKey is XEDVLZJWBUUULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c1-26(2,32)24-14-30(25(29-24)19-6-4-5-7-20(19)27)22-11-10-16(12-21(22)28)17-8-9-18(15-31)23(13-17)35(3,33)34/h4-14,31-32H,15H2,1-3H3.
What are the key properties of 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol?
2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol has a molecular weight of 531.46 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).