methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate

C39H41N2O4+ — CID 102529048

IUPACmethyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c[n+](Cc3ccc(C(=O)OC)cc3)c(-c3ccc(C(C)C)cc3)c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C39H41N2O4/c1-26(2)30-15-19-32(20-16-30)36-37(33-21-17-31(18-22-33)27(3)4)41(24-29-9-13-35(14-10-29)39(43)45-6)25-40(36)23-28-7-11-34(12-8-28)38(42)44-5/h7-22,25-27H,23-24H2,1-6H3/q+1
InChIKeyBLRFCALMASEPAK-UHFFFAOYSA-N
MW601.77 g/mol
LogP8.03
Rot. Bonds10

About methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate

methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate (PubChem CID 102529048) has the molecular formula C39H41N2O4+ and a molecular weight of 601.77 g/mol. Its IUPAC name is methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate
PubChem CID102529048
Molecular FormulaC39H41N2O4+
Molecular Weight601.77 g/mol
Exact Mass601.31
IUPAC Namemethyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c[n+](Cc3ccc(C(=O)OC)cc3)c(-c3ccc(C(C)C)cc3)c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C39H41N2O4/c1-26(2)30-15-19-32(20-16-30)36-37(33-21-17-31(18-22-33)27(3)4)41(24-29-9-13-35(14-10-29)39(43)45-6)25-40(36)23-28-7-11-34(12-8-28)38(42)44-5/h7-22,25-27H,23-24H2,1-6H3/q+1
InChIKeyBLRFCALMASEPAK-UHFFFAOYSA-N
XLogP8.03
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

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(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
methyl 5-(4-propan-2-ylphenyl)furan-2-carboxylate
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methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate (CID 102529048) is methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c[n+](Cc3ccc(C(=O)OC)cc3)c(-c3ccc(C(C)C)cc3)c2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate?
The InChIKey is BLRFCALMASEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N2O4/c1-26(2)30-15-19-32(20-16-30)36-37(33-21-17-31(18-22-33)27(3)4)41(24-29-9-13-35(14-10-29)39(43)45-6)25-40(36)23-28-7-11-34(12-8-28)38(42)44-5/h7-22,25-27H,23-24H2,1-6H3/q+1.
What are the key properties of methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate?
methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate has a molecular weight of 601.77 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 102529048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).