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

C27H27ClN2O2S — CID 90377894

IUPAC2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCSc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3ccccc3Cl)cc2)ccc1CO
InChIInChI=1S/C27H27ClN2O2S/c1-27(2,32)25-16-30(26(29-25)15-20-6-4-5-7-23(20)28)22-12-10-18(11-13-22)19-8-9-21(17-31)24(14-19)33-3/h4-14,16,31-32H,15,17H2,1-3H3
InChIKeyGJWMAWMUPGUGED-UHFFFAOYSA-N
MW479.05 g/mol
LogP6.23
Rot. Bonds7

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

2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 90377894) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol
PubChem CID90377894
Molecular FormulaC27H27ClN2O2S
Molecular Weight479.05 g/mol
Exact Mass478.15
IUPAC Name2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCSc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3ccccc3Cl)cc2)ccc1CO
InChIInChI=1S/C27H27ClN2O2S/c1-27(2,32)25-16-30(26(29-25)15-20-6-4-5-7-23(20)28)22-12-10-18(11-13-22)19-8-9-21(17-31)24(14-19)33-3/h4-14,16,31-32H,15,17H2,1-3H3
InChIKeyGJWMAWMUPGUGED-UHFFFAOYSA-N
XLogP6.23
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2-chlorophenyl)methyl]-1-(4-phenylphenyl)imidazol-4-yl]propan-2-ol
CID 71219422
2-[2-[(2,6-dichlorophenyl)methyl]-1-[4-[3-ethylsulfonyl-4-(hydroxymethyl)phenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 59251349
5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate
CID 90377918
2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251361
2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
CID 90377955
2-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]propan-2-ol
CID 59251562
2-[2-(2,6-difluorophenyl)-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 59251663
2-[2-[(2,3-dichlorophenyl)methyl]-1-[4-(3-ethylsulfonylphenyl)-2-methylphenyl]imidazol-4-yl]propan-2-ol
CID 59251326
2-[4-[4-[2-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]phenyl]propan-2-ol
CID 59251333
2-[1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251214
2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol
CID 59251429
2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 90378002

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol (CID 90377894) is 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol is CSc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3Cc3ccccc3Cl)cc2)ccc1CO.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is GJWMAWMUPGUGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-27(2,32)25-16-30(26(29-25)15-20-6-4-5-7-23(20)28)22-12-10-18(11-13-22)19-8-9-21(17-31)24(14-19)33-3/h4-14,16,31-32H,15,17H2,1-3H3.
What are the key properties of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 479.05 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 90377894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).