2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid

C15H21NO8 — CID 161317064

IUPAC2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1ccc(OCCOCCOCCOCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21NO8/c1-12-2-3-14(13(10-12)16(19)20)24-9-8-22-5-4-21-6-7-23-11-15(17)18/h2-3,10H,4-9,11H2,1H3,(H,17,18)
InChIKeyFALYOWZNAUYVRR-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.42
Rot. Bonds13

About 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 161317064) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID161317064
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1ccc(OCCOCCOCCOCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21NO8/c1-12-2-3-14(13(10-12)16(19)20)24-9-8-22-5-4-21-6-7-23-11-15(17)18/h2-3,10H,4-9,11H2,1H3,(H,17,18)
InChIKeyFALYOWZNAUYVRR-UHFFFAOYSA-N
XLogP1.42
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-ethyl-2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetamide
CID 161317067
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2582699
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid (CID 161317064) is 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid is Cc1ccc(OCCOCCOCCOCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is FALYOWZNAUYVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO8/c1-12-2-3-14(13(10-12)16(19)20)24-9-8-22-5-4-21-6-7-23-11-15(17)18/h2-3,10H,4-9,11H2,1H3,(H,17,18).
What are the key properties of 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 343.33 g/mol, XLogP of 1.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 161317064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).