2-(3-ethylphenoxy)ethyl 2-nitrobenzoate

C17H17NO5 — CID 55319024

IUPAC2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
SMILESCCc1cccc(OCCOC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO5/c1-2-13-6-5-7-14(12-13)22-10-11-23-17(19)15-8-3-4-9-16(15)18(20)21/h3-9,12H,2,10-11H2,1H3
InChIKeyKFIQMBMEJBDRSL-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.39
Rot. Bonds7

About 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate

2-(3-ethylphenoxy)ethyl 2-nitrobenzoate (PubChem CID 55319024) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
PubChem CID55319024
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
SMILESCCc1cccc(OCCOC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO5/c1-2-13-6-5-7-14(12-13)22-10-11-23-17(19)15-8-3-4-9-16(15)18(20)21/h3-9,12H,2,10-11H2,1H3
InChIKeyKFIQMBMEJBDRSL-UHFFFAOYSA-N
XLogP3.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
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

1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
CID 112781484
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
CID 55317876
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 55310389
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320538
2-(3-ethylphenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 8896472
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
2-(3-ethylphenoxy)ethyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307071
4-(3-ethylphenoxy)butanamide
CID 82040637

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate (CID 55319024) is 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate is CCc1cccc(OCCOC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate?
The InChIKey is KFIQMBMEJBDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-2-13-6-5-7-14(12-13)22-10-11-23-17(19)15-8-3-4-9-16(15)18(20)21/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate?
2-(3-ethylphenoxy)ethyl 2-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 2-nitrobenzoate is sourced from PubChem (CID 55319024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).