benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate

C33H30N2O6 — CID 168967540

IUPACbenzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate
SMILESO=C(CN1C(=O)C(Cc2ccc(O)c(OCc3ccccc3)c2)N=C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H30N2O6/c36-29-17-16-27(19-30(29)39-21-24-10-4-1-5-11-24)18-28-32(38)35(20-31(37)40-22-25-12-6-2-7-13-25)33(34-28)41-23-26-14-8-3-9-15-26/h1-17,19,28,36H,18,20-23H2
InChIKeyORCZZLJJGGYDNP-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.04
Rot. Bonds11

About benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate

benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate (PubChem CID 168967540) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate
PubChem CID168967540
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Namebenzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate
SMILESO=C(CN1C(=O)C(Cc2ccc(O)c(OCc3ccccc3)c2)N=C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H30N2O6/c36-29-17-16-27(19-30(29)39-21-24-10-4-1-5-11-24)18-28-32(38)35(20-31(37)40-22-25-12-6-2-7-13-25)33(34-28)41-23-26-14-8-3-9-15-26/h1-17,19,28,36H,18,20-23H2
InChIKeyORCZZLJJGGYDNP-UHFFFAOYSA-N
XLogP5.04
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate (CID 168967540) is benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate is O=C(CN1C(=O)C(Cc2ccc(O)c(OCc3ccccc3)c2)N=C1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate?
The InChIKey is ORCZZLJJGGYDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c36-29-17-16-27(19-30(29)39-21-24-10-4-1-5-11-24)18-28-32(38)35(20-31(37)40-22-25-12-6-2-7-13-25)33(34-28)41-23-26-14-8-3-9-15-26/h1-17,19,28,36H,18,20-23H2.
What are the key properties of benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate?
benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate has a molecular weight of 550.61 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(4-hydroxy-3-phenylmethoxyphenyl)methyl]-5-oxo-2-phenylmethoxy-4H-imidazol-1-yl]acetate is sourced from PubChem (CID 168967540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).