methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate

C27H25N3O6 — CID 18423296

IUPACmethyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C27H25N3O6/c1-34-24(31)15-18-7-13-22(14-8-18)35-17-23-16-30(27(33)36-23)21-11-9-19(10-12-21)25(28)29-26(32)20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3,(H2,28,29,32)
InChIKeyPWJHJPITDDFVDL-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.35
Rot. Bonds8

About methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate

methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate (PubChem CID 18423296) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
PubChem CID18423296
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Namemethyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C27H25N3O6/c1-34-24(31)15-18-7-13-22(14-8-18)35-17-23-16-30(27(33)36-23)21-11-9-19(10-12-21)25(28)29-26(32)20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3,(H2,28,29,32)
InChIKeyPWJHJPITDDFVDL-UHFFFAOYSA-N
XLogP3.35
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate
CID 22435123
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22435189
4-[[3-(4-acetamidophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 18997196
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
methyl 2-[3-[[3-[4-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]thiophen-2-yl]acetate
CID 57119418
benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036
4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 11405654
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate (CID 18423296) is methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4)cc3)C(=O)O2)cc1.
What is the InChIKey of methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate?
The InChIKey is PWJHJPITDDFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-34-24(31)15-18-7-13-22(14-8-18)35-17-23-16-30(27(33)36-23)21-11-9-19(10-12-21)25(28)29-26(32)20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3,(H2,28,29,32).
What are the key properties of methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate?
methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate has a molecular weight of 487.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 18423296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).