1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate

C25H26ClN3O6 — CID 67441661

IUPAC1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
SMILESCN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H26ClN3O6/c1-25(2,3)35-23(31)28(4)15-13-21-27-14-16-29(21,24(32)33)19-9-11-20(12-10-19)34-22(30)17-5-7-18(26)8-6-17/h5-12,14,16H,13,15H2,1-4H3
InChIKeyHPIITHKREFZOQW-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.35
Rot. Bonds6

About 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate

1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (PubChem CID 67441661) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
PubChem CID67441661
Molecular FormulaC25H26ClN3O6
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
SMILESCN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H26ClN3O6/c1-25(2,3)35-23(31)28(4)15-13-21-27-14-16-29(21,24(32)33)19-9-11-20(12-10-19)34-22(30)17-5-7-18(26)8-6-17/h5-12,14,16H,13,15H2,1-4H3
InChIKeyHPIITHKREFZOQW-UHFFFAOYSA-N
XLogP4.35
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
CID 67440408
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
CID 67439937
1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 87401277
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]oxyphenyl]imidazol-1-ium-1-carboxylate
CID 67439546
1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 67439811
1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 67440596
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid
CID 67439938
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 69223000
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
The IUPAC name of 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (CID 67441661) is 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is CN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
The InChIKey is HPIITHKREFZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-25(2,3)35-23(31)28(4)15-13-21-27-14-16-29(21,24(32)33)19-9-11-20(12-10-19)34-22(30)17-5-7-18(26)8-6-17/h5-12,14,16H,13,15H2,1-4H3.
What are the key properties of 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate has a molecular weight of 499.95 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 67441661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).