2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate

C17H17NO6 — CID 2414866

IUPAC2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO6/c1-13-2-6-16(7-3-13)24-12-17(19)23-11-10-22-15-8-4-14(5-9-15)18(20)21/h2-9H,10-12H2,1H3
InChIKeyNMWBSSSMCZPCSB-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.90
Rot. Bonds8

About 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate

2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate (PubChem CID 2414866) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
PubChem CID2414866
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO6/c1-13-2-6-16(7-3-13)24-12-17(19)23-11-10-22-15-8-4-14(5-9-15)18(20)21/h2-9H,10-12H2,1H3
InChIKeyNMWBSSSMCZPCSB-UHFFFAOYSA-N
XLogP2.90
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984406
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
(Z)-N-methoxy-1-(4-methylphenyl)-1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methanimine
CID 6529063
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 8954483
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate?
The IUPAC name of 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate (CID 2414866) is 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate.
What is the SMILES notation for 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate?
The canonical SMILES for 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)OCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate?
The InChIKey is NMWBSSSMCZPCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-13-2-6-16(7-3-13)24-12-17(19)23-11-10-22-15-8-4-14(5-9-15)18(20)21/h2-9H,10-12H2,1H3.
What are the key properties of 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate?
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate has a molecular weight of 331.32 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 2414866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).