methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate

C27H28N4O2 — CID 15512298

IUPACmethyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C27H28N4O2/c1-30(2)22-14-10-18(11-15-22)24-25(19-12-16-23(17-13-19)31(3)4)29-26(28-24)20-6-8-21(9-7-20)27(32)33-5/h6-17H,1-5H3,(H,28,29)
InChIKeyCFKYZXGKFLJCCB-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.33
Rot. Bonds6

About methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate

methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate (PubChem CID 15512298) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate
PubChem CID15512298
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Namemethyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C27H28N4O2/c1-30(2)22-14-10-18(11-15-22)24-25(19-12-16-23(17-13-19)31(3)4)29-26(28-24)20-6-8-21(9-7-20)27(32)33-5/h6-17H,1-5H3,(H,28,29)
InChIKeyCFKYZXGKFLJCCB-UHFFFAOYSA-N
XLogP5.33
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate (CID 15512298) is methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1.
What is the InChIKey of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate?
The InChIKey is CFKYZXGKFLJCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-30(2)22-14-10-18(11-15-22)24-25(19-12-16-23(17-13-19)31(3)4)29-26(28-24)20-6-8-21(9-7-20)27(32)33-5/h6-17H,1-5H3,(H,28,29).
What are the key properties of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate?
methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate has a molecular weight of 440.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate is sourced from PubChem (CID 15512298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).