1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene

C18H21NO5 — CID 2899468

IUPAC1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
SMILESCCOc1ccc(OCCCCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21NO5/c1-2-22-15-9-11-16(12-10-15)23-13-5-6-14-24-18-8-4-3-7-17(18)19(20)21/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyUZLQZBAJLPXGFC-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.23
Rot. Bonds10

About 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene

1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene (PubChem CID 2899468) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
PubChem CID2899468
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
SMILESCCOc1ccc(OCCCCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21NO5/c1-2-22-15-9-11-16(12-10-15)23-13-5-6-14-24-18-8-4-3-7-17(18)19(20)21/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyUZLQZBAJLPXGFC-UHFFFAOYSA-N
XLogP4.23
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.23
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

1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-nitrophenoxy)acetamide
CID 27875414
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
CID 112781484

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene?
The IUPAC name of 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene (CID 2899468) is 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene?
The canonical SMILES for 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene is CCOc1ccc(OCCCCOc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene?
The InChIKey is UZLQZBAJLPXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-22-15-9-11-16(12-10-15)23-13-5-6-14-24-18-8-4-3-7-17(18)19(20)21/h3-4,7-12H,2,5-6,13-14H2,1H3.
What are the key properties of 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene?
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene has a molecular weight of 331.37 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene is sourced from PubChem (CID 2899468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).