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

C28H29ClN2O4S — CID 59251571

IUPAC2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol
SMILESCc1cc(-c2ccc(CO)c(S(C)(=O)=O)c2)ccc1-n1cc(C(C)(C)O)nc1-c1cccc(Cl)c1C
InChIInChI=1S/C28H29ClN2O4S/c1-17-13-19(20-9-10-21(16-32)25(14-20)36(5,34)35)11-12-24(17)31-15-26(28(3,4)33)30-27(31)22-7-6-8-23(29)18(22)2/h6-15,32-33H,16H2,1-5H3
InChIKeyZJBAQOYSCOOVFY-UHFFFAOYSA-N
MW525.07 g/mol
LogP5.60
Rot. Bonds6

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

2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251571) has the molecular formula C28H29ClN2O4S and a molecular weight of 525.07 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251571
Molecular FormulaC28H29ClN2O4S
Molecular Weight525.07 g/mol
Exact Mass524.15
IUPAC Name2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol
SMILESCc1cc(-c2ccc(CO)c(S(C)(=O)=O)c2)ccc1-n1cc(C(C)(C)O)nc1-c1cccc(Cl)c1C
InChIInChI=1S/C28H29ClN2O4S/c1-17-13-19(20-9-10-21(16-32)25(14-20)36(5,34)35)11-12-24(17)31-15-26(28(3,4)33)30-27(31)22-7-6-8-23(29)18(22)2/h6-15,32-33H,16H2,1-5H3
InChIKeyZJBAQOYSCOOVFY-UHFFFAOYSA-N
XLogP5.60
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol (CID 59251571) is 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol is Cc1cc(-c2ccc(CO)c(S(C)(=O)=O)c2)ccc1-n1cc(C(C)(C)O)nc1-c1cccc(Cl)c1C.
What is the InChIKey of 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is ZJBAQOYSCOOVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4S/c1-17-13-19(20-9-10-21(16-32)25(14-20)36(5,34)35)11-12-24(17)31-15-26(28(3,4)33)30-27(31)22-7-6-8-23(29)18(22)2/h6-15,32-33H,16H2,1-5H3.
What are the key properties of 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol?
2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 525.07 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-methylphenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-methylphenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).