4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol

C32H30N2O3S — CID 44622998

IUPAC4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol
SMILESCOc1ccc(Cc2nc(Sc3ccc(O)cc3)n(C)c2Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N2O3S/c1-34-31(21-24-10-16-28(17-11-24)37-22-25-6-4-3-5-7-25)30(20-23-8-14-27(36-2)15-9-23)33-32(34)38-29-18-12-26(35)13-19-29/h3-19,35H,20-22H2,1-2H3
InChIKeyWJVYTUBDWHZMSD-UHFFFAOYSA-N
MW522.67 g/mol
LogP7.05
Rot. Bonds10

About 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol

4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol (PubChem CID 44622998) has the molecular formula C32H30N2O3S and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol
PubChem CID44622998
Molecular FormulaC32H30N2O3S
Molecular Weight522.67 g/mol
Exact Mass522.20
IUPAC Name4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol
SMILESCOc1ccc(Cc2nc(Sc3ccc(O)cc3)n(C)c2Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N2O3S/c1-34-31(21-24-10-16-28(17-11-24)37-22-25-6-4-3-5-7-25)30(20-23-8-14-27(36-2)15-9-23)33-32(34)38-29-18-12-26(35)13-19-29/h3-19,35H,20-22H2,1-2H3
InChIKeyWJVYTUBDWHZMSD-UHFFFAOYSA-N
XLogP7.05
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol?
The IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol (CID 44622998) is 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol.
What is the SMILES notation for 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol?
The canonical SMILES for 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol is COc1ccc(Cc2nc(Sc3ccc(O)cc3)n(C)c2Cc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol?
The InChIKey is WJVYTUBDWHZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3S/c1-34-31(21-24-10-16-28(17-11-24)37-22-25-6-4-3-5-7-25)30(20-23-8-14-27(36-2)15-9-23)33-32(34)38-29-18-12-26(35)13-19-29/h3-19,35H,20-22H2,1-2H3.
What are the key properties of 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol?
4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol has a molecular weight of 522.67 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyphenyl)methyl]-1-methyl-5-[(4-phenylmethoxyphenyl)methyl]imidazol-2-yl]sulfanylphenol is sourced from PubChem (CID 44622998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).