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

C26H29N3O7 — CID 67439811

IUPAC1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
SMILESCOc1ccccc1C(=O)Oc1ccc([N+]2(C(=O)[O-])C=CN=C2CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29N3O7/c1-26(2,3)36-24(31)28(4)16-14-22-27-15-17-29(22,25(32)33)18-10-12-19(13-11-18)35-23(30)20-8-6-7-9-21(20)34-5/h6-13,15,17H,14,16H2,1-5H3
InChIKeyXMQHMZTVBGYMMH-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.71
Rot. Bonds7

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

1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (PubChem CID 67439811) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
PubChem CID67439811
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
SMILESCOc1ccccc1C(=O)Oc1ccc([N+]2(C(=O)[O-])C=CN=C2CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29N3O7/c1-26(2,3)36-24(31)28(4)16-14-22-27-15-17-29(22,25(32)33)18-10-12-19(13-11-18)35-23(30)20-8-6-7-9-21(20)34-5/h6-13,15,17H,14,16H2,1-5H3
InChIKeyXMQHMZTVBGYMMH-UHFFFAOYSA-N
XLogP3.71
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 67440596
1-[4-(4-chlorobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 67441661
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
CID 67440408
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-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
CID 67439937
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
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid
CID 67439938
[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate
CID 68879355
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
CID 67440875
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2,3-dimethoxyphenyl)acetate
CID 67439134
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
tert-butyl N-[2-(7-ethyl-8-methoxyquinolin-5-yl)ethyl]-N-methylcarbamate
CID 90267828

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
The IUPAC name of 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (CID 67439811) is 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is COc1ccccc1C(=O)Oc1ccc([N+]2(C(=O)[O-])C=CN=C2CCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
The InChIKey is XMQHMZTVBGYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-26(2,3)36-24(31)28(4)16-14-22-27-15-17-29(22,25(32)33)18-10-12-19(13-11-18)35-23(30)20-8-6-7-9-21(20)34-5/h6-13,15,17H,14,16H2,1-5H3.
What are the key properties of 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?
1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 67439811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).