methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate

C23H25N3O5 — CID 6553439

IUPACmethyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\N2C(=O)CN(C(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-15(2)25-14-20(27)26(21(25)17-9-11-19(12-10-17)23(29)31-4)24-13-16-5-7-18(8-6-16)22(28)30-3/h5-13,15,21H,14H2,1-4H3/b24-13-/t21-/m0/s1
InChIKeyZHDALENJLZAVPB-JWRUUXOFSA-N
MW423.47 g/mol
LogP2.85
Rot. Bonds6

About methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate

methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate (PubChem CID 6553439) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate
PubChem CID6553439
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\N2C(=O)CN(C(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-15(2)25-14-20(27)26(21(25)17-9-11-19(12-10-17)23(29)31-4)24-13-16-5-7-18(8-6-16)22(28)30-3/h5-13,15,21H,14H2,1-4H3/b24-13-/t21-/m0/s1
InChIKeyZHDALENJLZAVPB-JWRUUXOFSA-N
XLogP2.85
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
CID 6909012
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
methyl 4-[(E)-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]oxyiminomethyl]benzoate
CID 24511681
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
CID 53473073
methyl 4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]benzoate
CID 9024468
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
(2R)-2-(4-methylphenyl)-3-[(Z)-(4-methylphenyl)methylideneamino]-1-propan-2-ylimidazolidin-1-ium-4-one
CID 7064169
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
CID 2398118
methyl 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8899268
methyl 4-[(Z)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoate
CID 5344505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate (CID 6553439) is methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N\N2C(=O)CN(C(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate?
The InChIKey is ZHDALENJLZAVPB-JWRUUXOFSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(2)25-14-20(27)26(21(25)17-9-11-19(12-10-17)23(29)31-4)24-13-16-5-7-18(8-6-16)22(28)30-3/h5-13,15,21H,14H2,1-4H3/b24-13-/t21-/m0/s1.
What are the key properties of methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate?
methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[(2S)-2-(4-methoxycarbonylphenyl)-5-oxo-3-propan-2-ylimidazolidin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 6553439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).