ethyl 2-(4-nitrophenyl)-2-phenylacetate

C16H15NO4 — CID 171639560

IUPACethyl 2-(4-nitrophenyl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c1-2-21-16(18)15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)17(19)20/h3-11,15H,2H2,1H3
InChIKeyXAWSNJSTYGUAOA-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-(4-nitrophenyl)-2-phenylacetate

ethyl 2-(4-nitrophenyl)-2-phenylacetate (PubChem CID 171639560) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-2-phenylacetate
PubChem CID171639560
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl 2-(4-nitrophenyl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO4/c1-2-21-16(18)15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)17(19)20/h3-11,15H,2H2,1H3
InChIKeyXAWSNJSTYGUAOA-UHFFFAOYSA-N
XLogP3.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-2-phenylacetate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-2-phenylacetate (CID 171639560) is ethyl 2-(4-nitrophenyl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-2-phenylacetate is CCOC(=O)C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-2-phenylacetate?
The InChIKey is XAWSNJSTYGUAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-21-16(18)15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)17(19)20/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(4-nitrophenyl)-2-phenylacetate?
ethyl 2-(4-nitrophenyl)-2-phenylacetate has a molecular weight of 285.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-2-phenylacetate is sourced from PubChem (CID 171639560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).