2-(4-nitroanilino)ethyl 2-phenylbenzoate

C21H18N2O4 — CID 134092607

IUPAC2-(4-nitroanilino)ethyl 2-phenylbenzoate
SMILESO=C(OCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H18N2O4/c24-21(20-9-5-4-8-19(20)16-6-2-1-3-7-16)27-15-14-22-17-10-12-18(13-11-17)23(25)26/h1-13,22H,14-15H2
InChIKeyUTJUNOUOSWYJCL-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.53
Rot. Bonds7

About 2-(4-nitroanilino)ethyl 2-phenylbenzoate

2-(4-nitroanilino)ethyl 2-phenylbenzoate (PubChem CID 134092607) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(4-nitroanilino)ethyl 2-phenylbenzoate.

Molecular Properties

Compound Name2-(4-nitroanilino)ethyl 2-phenylbenzoate
PubChem CID134092607
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(4-nitroanilino)ethyl 2-phenylbenzoate
SMILESO=C(OCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H18N2O4/c24-21(20-9-5-4-8-19(20)16-6-2-1-3-7-16)27-15-14-22-17-10-12-18(13-11-17)23(25)26/h1-13,22H,14-15H2
InChIKeyUTJUNOUOSWYJCL-UHFFFAOYSA-N
XLogP4.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide
CID 38112705
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013925
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)ethyl 2-phenylbenzoate?
The IUPAC name of 2-(4-nitroanilino)ethyl 2-phenylbenzoate (CID 134092607) is 2-(4-nitroanilino)ethyl 2-phenylbenzoate.
What is the SMILES notation for 2-(4-nitroanilino)ethyl 2-phenylbenzoate?
The canonical SMILES for 2-(4-nitroanilino)ethyl 2-phenylbenzoate is O=C(OCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-(4-nitroanilino)ethyl 2-phenylbenzoate?
The InChIKey is UTJUNOUOSWYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-21(20-9-5-4-8-19(20)16-6-2-1-3-7-16)27-15-14-22-17-10-12-18(13-11-17)23(25)26/h1-13,22H,14-15H2.
What are the key properties of 2-(4-nitroanilino)ethyl 2-phenylbenzoate?
2-(4-nitroanilino)ethyl 2-phenylbenzoate has a molecular weight of 362.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)ethyl 2-phenylbenzoate is sourced from PubChem (CID 134092607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).