methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate

C62H46N4O8 — CID 22988977

IUPACmethyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NC(c3ccccc3-c3ccccc3)(n3c(-c4ccccc4-c4ccccc4)nc(-c4ccc(C(=O)OC)cc4)c3-c3ccc(C(=O)OC)cc3)N=C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C62H46N4O8/c1-71-58(67)45-31-23-41(24-32-45)53-54(42-25-33-46(34-26-42)59(68)72-2)65-62(64-53,52-22-14-13-20-50(52)40-17-9-6-10-18-40)66-56(44-29-37-48(38-30-44)61(70)74-4)55(43-27-35-47(36-28-43)60(69)73-3)63-57(66)51-21-12-11-19-49(51)39-15-7-5-8-16-39/h5-38H,1-4H3
InChIKeyTZXLWKLTXTZKSI-UHFFFAOYSA-N
MW975.07 g/mol
LogP12.02
Rot. Bonds13

About methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate

methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate (PubChem CID 22988977) has the molecular formula C62H46N4O8 and a molecular weight of 975.07 g/mol. Its IUPAC name is methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate
PubChem CID22988977
Molecular FormulaC62H46N4O8
Molecular Weight975.07 g/mol
Exact Mass974.33
IUPAC Namemethyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NC(c3ccccc3-c3ccccc3)(n3c(-c4ccccc4-c4ccccc4)nc(-c4ccc(C(=O)OC)cc4)c3-c3ccc(C(=O)OC)cc3)N=C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C62H46N4O8/c1-71-58(67)45-31-23-41(24-32-45)53-54(42-25-33-46(34-26-42)59(68)72-2)65-62(64-53,52-22-14-13-20-50(52)40-17-9-6-10-18-40)66-56(44-29-37-48(38-30-44)61(70)74-4)55(43-27-35-47(36-28-43)60(69)73-3)63-57(66)51-21-12-11-19-49(51)39-15-7-5-8-16-39/h5-38H,1-4H3
InChIKeyTZXLWKLTXTZKSI-UHFFFAOYSA-N
XLogP12.02
TPSA147.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.07
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate (CID 22988977) is methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate is COC(=O)c1ccc(C2=NC(c3ccccc3-c3ccccc3)(n3c(-c4ccccc4-c4ccccc4)nc(-c4ccc(C(=O)OC)cc4)c3-c3ccc(C(=O)OC)cc3)N=C2c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate?
The InChIKey is TZXLWKLTXTZKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N4O8/c1-71-58(67)45-31-23-41(24-32-45)53-54(42-25-33-46(34-26-42)59(68)72-2)65-62(64-53,52-22-14-13-20-50(52)40-17-9-6-10-18-40)66-56(44-29-37-48(38-30-44)61(70)74-4)55(43-27-35-47(36-28-43)60(69)73-3)63-57(66)51-21-12-11-19-49(51)39-15-7-5-8-16-39/h5-38H,1-4H3.
What are the key properties of methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate?
methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate has a molecular weight of 975.07 g/mol, XLogP of 12.02, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate is sourced from PubChem (CID 22988977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).