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

C27H27ClN2O4S — CID 59251574

IUPAC2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIInChI=1S/C27H27ClN2O4S/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)35(3,33)34/h4-14,16,31-32H,15,17H2,1-3H3
InChIKeyVVVMBZVHNIYCQS-UHFFFAOYSA-N
MW511.04 g/mol
LogP4.91
Rot. Bonds7

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

2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251574) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251574
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC Name2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIInChI=1S/C27H27ClN2O4S/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)35(3,33)34/h4-14,16,31-32H,15,17H2,1-3H3
InChIKeyVVVMBZVHNIYCQS-UHFFFAOYSA-N
XLogP4.91
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.04
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol (CID 59251574) is 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is VVVMBZVHNIYCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/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)35(3,33)34/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-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 511.04 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methyl]-1-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).