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

C26H23ClN2O4 — CID 127051071

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-26(32)24-20(25(27)22(31)15-21(24)30)11-12-23-28-13-14-29(23)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,13-15,30-31H,11-12,16H2,1H3
InChIKeyMOTZFFMIPGBCIU-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.23
Rot. Bonds7

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

methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate (PubChem CID 127051071) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate
PubChem CID127051071
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-26(32)24-20(25(27)22(31)15-21(24)30)11-12-23-28-13-14-29(23)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,13-15,30-31H,11-12,16H2,1H3
InChIKeyMOTZFFMIPGBCIU-UHFFFAOYSA-N
XLogP5.23
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 3-chloro-2-[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
CID 127048836
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 127049183
methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
CID 127048218
methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
CID 127049520
methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate
CID 160554942
methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 3-chloro-2-[2-(1-cyclohexylimidazol-2-yl)ethyl]-4,6-dihydroxybenzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-methylphenyl)methyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-(1-phenylimidazol-2-yl)ethyl]benzoate
CID 158274784
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 158801206
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide;ethane
CID 144709422
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-hydroxy-5-methylbenzamide
CID 134027428
methyl 2-[2-(2-phenylethyl)imidazol-1-yl]acetate
CID 82561044
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
N-[2-(1-benzylimidazol-2-yl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 134039597

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate (CID 127051071) is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
The InChIKey is MOTZFFMIPGBCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-33-26(32)24-20(25(27)22(31)15-21(24)30)11-12-23-28-13-14-29(23)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,13-15,30-31H,11-12,16H2,1H3.
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate has a molecular weight of 462.93 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate is sourced from PubChem (CID 127051071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).