2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate

C18H18N2O5 — CID 4946747

IUPAC2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c21-17(19-15-6-8-16(9-7-15)20(23)24)10-11-18(22)25-13-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)
InChIKeyLBHQCZCYYZBETP-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.10
Rot. Bonds8

About 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate

2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 4946747) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID4946747
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c21-17(19-15-6-8-16(9-7-15)20(23)24)10-11-18(22)25-13-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)
InChIKeyLBHQCZCYYZBETP-UHFFFAOYSA-N
XLogP3.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
CID 4946731
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
2-phenylethyl 4-[4-(dipropylsulfamoyl)anilino]-4-oxobutanoate
CID 4946832
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate (CID 4946747) is 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is LBHQCZCYYZBETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-17(19-15-6-8-16(9-7-15)20(23)24)10-11-18(22)25-13-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21).
What are the key properties of 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate?
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 342.35 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 4946747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).