1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene

C17H23NO7 — CID 171646680

IUPAC1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
SMILESC#CCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO7/c1-2-7-21-8-9-22-10-11-23-12-13-24-14-15-25-17-5-3-16(4-6-17)18(19)20/h1,3-6H,7-15H2
InChIKeyDIBGSNGPQTYLDG-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.67
Rot. Bonds15

About 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene

1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene (PubChem CID 171646680) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
PubChem CID171646680
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
SMILESC#CCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO7/c1-2-7-21-8-9-22-10-11-23-12-13-24-14-15-25-17-5-3-16(4-6-17)18(19)20/h1,3-6H,7-15H2
InChIKeyDIBGSNGPQTYLDG-UHFFFAOYSA-N
XLogP1.67
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_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
1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
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
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
CID 21192216
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-(4-nitrophenoxy)ethyl formate
CID 91696305
[4-(2-prop-2-ynoxyethoxy)phenyl]methanol
CID 155391194
2-[4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]ethanol
CID 166304036
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
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene (CID 171646680) is 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene is C#CCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
The InChIKey is DIBGSNGPQTYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-2-7-21-8-9-22-10-11-23-12-13-24-14-15-25-17-5-3-16(4-6-17)18(19)20/h1,3-6H,7-15H2.
What are the key properties of 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene has a molecular weight of 353.37 g/mol, XLogP of 1.67, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 171646680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).