2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate

C17H16ClNO5 — CID 55318710

IUPAC2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
SMILESCCc1cccc(OCCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C17H16ClNO5/c1-2-12-4-3-5-14(10-12)23-8-9-24-17(20)15-11-13(19(21)22)6-7-16(15)18/h3-7,10-11H,2,8-9H2,1H3
InChIKeyUGVAEXSFJACPAJ-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.05
Rot. Bonds7

About 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate

2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate (PubChem CID 55318710) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
PubChem CID55318710
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
SMILESCCc1cccc(OCCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C17H16ClNO5/c1-2-12-4-3-5-14(10-12)23-8-9-24-17(20)15-11-13(19(21)22)6-7-16(15)18/h3-7,10-11H,2,8-9H2,1H3
InChIKeyUGVAEXSFJACPAJ-UHFFFAOYSA-N
XLogP4.05
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.05
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

2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
CID 55319024
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
CID 55317876
2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320538
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
2-(3-ethylphenoxy)ethyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307071
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 55310389
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate (CID 55318710) is 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate is CCc1cccc(OCCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate?
The InChIKey is UGVAEXSFJACPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-2-12-4-3-5-14(10-12)23-8-9-24-17(20)15-11-13(19(21)22)6-7-16(15)18/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate?
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate has a molecular weight of 349.77 g/mol, XLogP of 4.05, 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-chloro-5-nitrobenzoate is sourced from PubChem (CID 55318710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).