methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate

C23H21N3O4 — CID 13121104

IUPACmethyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)c1
InChIInChI=1S/C23H21N3O4/c1-28-17-8-4-14(5-9-17)20-21(15-6-10-18(29-2)11-7-15)26-22(25-20)19-12-16(13-24-19)23(27)30-3/h4-13,24H,1-3H3,(H,25,26)
InChIKeyHLHSBBTYJFRMON-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.54
Rot. Bonds6

About methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate

methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate (PubChem CID 13121104) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate
PubChem CID13121104
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)c1
InChIInChI=1S/C23H21N3O4/c1-28-17-8-4-14(5-9-17)20-21(15-6-10-18(29-2)11-7-15)26-22(25-20)19-12-16(13-24-19)23(27)30-3/h4-13,24H,1-3H3,(H,25,26)
InChIKeyHLHSBBTYJFRMON-UHFFFAOYSA-N
XLogP4.54
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate (CID 13121104) is methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)c1.
What is the InChIKey of methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is HLHSBBTYJFRMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-28-17-8-4-14(5-9-17)20-21(15-6-10-18(29-2)11-7-15)26-22(25-20)19-12-16(13-24-19)23(27)30-3/h4-13,24H,1-3H3,(H,25,26).
What are the key properties of methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate?
methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 13121104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).