2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate

C17H17NO5 — CID 2628355

IUPAC2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17NO5/c1-12-4-3-5-15(10-12)22-8-9-23-17(19)14-7-6-13(2)16(11-14)18(20)21/h3-7,10-11H,8-9H2,1-2H3
InChIKeyFYCIERRAFVHPMI-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.45
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate

2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate (PubChem CID 2628355) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
PubChem CID2628355
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17NO5/c1-12-4-3-5-15(10-12)22-8-9-23-17(19)14-7-6-13(2)16(11-14)18(20)21/h3-7,10-11H,8-9H2,1-2H3
InChIKeyFYCIERRAFVHPMI-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-nitrobenzamide
CID 26448917
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate (CID 2628355) is 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate is Cc1cccc(OCCOC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate?
The InChIKey is FYCIERRAFVHPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12-4-3-5-15(10-12)22-8-9-23-17(19)14-7-6-13(2)16(11-14)18(20)21/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate?
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).