1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene

C19H31NO8 — CID 21192216

IUPAC1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
SMILESCC(C)(C)OCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H31NO8/c1-19(2,3)28-16-26-13-12-24-9-8-23-10-11-25-14-15-27-18-6-4-17(5-7-18)20(21)22/h4-7H,8-16H2,1-3H3
InChIKeyKBCKARUQEOYDFE-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.81
Rot. Bonds16

About 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene

1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene (PubChem CID 21192216) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
PubChem CID21192216
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
SMILESCC(C)(C)OCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H31NO8/c1-19(2,3)28-16-26-13-12-24-9-8-23-10-11-25-14-15-27-18-6-4-17(5-7-18)20(21)22/h4-7H,8-16H2,1-3H3
InChIKeyKBCKARUQEOYDFE-UHFFFAOYSA-N
XLogP2.81
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 170563879
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl 2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
CID 162116260
1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 171646680
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
CID 121451855
1-nitro-4-octadecoxybenzene
CID 4258205
2-(4-nitrophenoxy)ethyl formate
CID 91696305
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene?
The IUPAC name of 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene (CID 21192216) is 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene?
The canonical SMILES for 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene is CC(C)(C)OCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene?
The InChIKey is KBCKARUQEOYDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO8/c1-19(2,3)28-16-26-13-12-24-9-8-23-10-11-25-14-15-27-18-6-4-17(5-7-18)20(21)22/h4-7H,8-16H2,1-3H3.
What are the key properties of 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene?
1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene has a molecular weight of 401.46 g/mol, XLogP of 2.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene is sourced from PubChem (CID 21192216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).