ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate

C22H25NO6 — CID 163225005

IUPACethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO6/c1-2-27-22(26)18-10-12-19(13-11-18)28-14-6-9-20(24)23-15-21(25)29-16-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,23,24)
InChIKeyVDWGVZRWMUOMJX-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.88
Rot. Bonds11

About ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate

ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate (PubChem CID 163225005) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
PubChem CID163225005
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Nameethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO6/c1-2-27-22(26)18-10-12-19(13-11-18)28-14-6-9-20(24)23-15-21(25)29-16-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,23,24)
InChIKeyVDWGVZRWMUOMJX-UHFFFAOYSA-N
XLogP2.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate with MolForge

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Related Compounds

benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
CID 52715067
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
CID 26878237
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 26263009
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
methyl 4-[[2-[(4-ethoxybenzoyl)amino]acetyl]oxymethyl]benzoate
CID 7884840
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate?
The IUPAC name of ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate (CID 163225005) is ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate?
The canonical SMILES for ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate is CCOC(=O)c1ccc(OCCCC(=O)NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate?
The InChIKey is VDWGVZRWMUOMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-2-27-22(26)18-10-12-19(13-11-18)28-14-6-9-20(24)23-15-21(25)29-16-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-16H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate?
ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate has a molecular weight of 399.44 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate is sourced from PubChem (CID 163225005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).