methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate

C27H22Cl2N2O3 — CID 67118127

IUPACmethyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C2(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C27H22Cl2N2O3/c1-34-25(33)18-4-2-17(3-5-18)15-31-16-24(22-11-8-20(28)14-23(22)29)30-26(31)27(12-13-27)19-6-9-21(32)10-7-19/h2-11,14,16,32H,12-13,15H2,1H3
InChIKeyCGJWAZHYLVJAKL-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.48
Rot. Bonds6

About methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate (PubChem CID 67118127) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate
PubChem CID67118127
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C2(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C27H22Cl2N2O3/c1-34-25(33)18-4-2-17(3-5-18)15-31-16-24(22-11-8-20(28)14-23(22)29)30-26(31)27(12-13-27)19-6-9-21(32)10-7-19/h2-11,14,16,32H,12-13,15H2,1H3
InChIKeyCGJWAZHYLVJAKL-UHFFFAOYSA-N
XLogP6.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate (CID 67118127) is methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C2(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CGJWAZHYLVJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c1-34-25(33)18-4-2-17(3-5-18)15-31-16-24(22-11-8-20(28)14-23(22)29)30-26(31)27(12-13-27)19-6-9-21(32)10-7-19/h2-11,14,16,32H,12-13,15H2,1H3.
What are the key properties of methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 493.39 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67118127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).