ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate

C17H17NO5 — CID 162668264

IUPACethyl 3-(4-ethoxy-3-nitrophenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(OCC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17NO5/c1-3-22-16-9-8-13(11-15(16)18(20)21)12-6-5-7-14(10-12)17(19)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyFQDFPIMLUNZGJR-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.84
Rot. Bonds6

About ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate

ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate (PubChem CID 162668264) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxy-3-nitrophenyl)benzoate
PubChem CID162668264
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Nameethyl 3-(4-ethoxy-3-nitrophenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(OCC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17NO5/c1-3-22-16-9-8-13(11-15(16)18(20)21)12-6-5-7-14(10-12)17(19)23-4-2/h5-11H,3-4H2,1-2H3
InChIKeyFQDFPIMLUNZGJR-UHFFFAOYSA-N
XLogP3.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate?
The IUPAC name of ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate (CID 162668264) is ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate.
What is the SMILES notation for ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate?
The canonical SMILES for ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate is CCOC(=O)c1cccc(-c2ccc(OCC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate?
The InChIKey is FQDFPIMLUNZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-22-16-9-8-13(11-15(16)18(20)21)12-6-5-7-14(10-12)17(19)23-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate?
ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate has a molecular weight of 315.33 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxy-3-nitrophenyl)benzoate is sourced from PubChem (CID 162668264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).