methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate

C23H25ClN2O5 — CID 127050146

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC(C)C
InChIInChI=1S/C23H25ClN2O5/c1-14(2)31-19-7-5-4-6-15(19)13-26-11-10-25-20(26)9-8-16-21(23(29)30-3)17(27)12-18(28)22(16)24/h4-7,10-12,14,27-28H,8-9,13H2,1-3H3
InChIKeyFNMCPKMNNWNMIZ-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.36
Rot. Bonds8

About methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate (PubChem CID 127050146) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate
PubChem CID127050146
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC(C)C
InChIInChI=1S/C23H25ClN2O5/c1-14(2)31-19-7-5-4-6-15(19)13-26-11-10-25-20(26)9-8-16-21(23(29)30-3)17(27)12-18(28)22(16)24/h4-7,10-12,14,27-28H,8-9,13H2,1-3H3
InChIKeyFNMCPKMNNWNMIZ-UHFFFAOYSA-N
XLogP4.36
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate (CID 127050146) is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC(C)C.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
The InChIKey is FNMCPKMNNWNMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-14(2)31-19-7-5-4-6-15(19)13-26-11-10-25-20(26)9-8-16-21(23(29)30-3)17(27)12-18(28)22(16)24/h4-7,10-12,14,27-28H,8-9,13H2,1-3H3.
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate has a molecular weight of 444.92 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(2-propan-2-yloxyphenyl)methyl]imidazol-2-yl]ethyl]benzoate is sourced from PubChem (CID 127050146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).