methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate

C17H17NO4 — CID 28638020

IUPACmethyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
SMILESCOC(=O)CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-21-17(20)11-16(19)18-14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyUGNJVNAZWNNRKG-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.77
Rot. Bonds6

About methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate

methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate (PubChem CID 28638020) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
PubChem CID28638020
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
SMILESCOC(=O)CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-21-17(20)11-16(19)18-14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyUGNJVNAZWNNRKG-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-(4-phenylmethoxyphenyl)propanediamide
CID 108951508
2-(3-methylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 113098761
N-(2-methylpropyl)-N'-(4-phenylmethoxyphenyl)propanediamide
CID 108941699
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
2-(2-methylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 8573191
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 4947508
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate?
The IUPAC name of methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate (CID 28638020) is methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate is COC(=O)CC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate?
The InChIKey is UGNJVNAZWNNRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-17(20)11-16(19)18-14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate?
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate has a molecular weight of 299.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate is sourced from PubChem (CID 28638020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).