1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene

C21H21NO4 — CID 89251389

IUPAC1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene
SMILESCCC(C)c1ccc(OCOc2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C21H21NO4/c1-3-15(2)16-8-10-17(11-9-16)25-14-26-21-13-12-20(22(23)24)18-6-4-5-7-19(18)21/h4-13,15H,3,14H2,1-2H3
InChIKeyWIHKGYKYINFCTB-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.68
Rot. Bonds7

About 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene

1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene (PubChem CID 89251389) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene
PubChem CID89251389
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene
SMILESCCC(C)c1ccc(OCOc2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C21H21NO4/c1-3-15(2)16-8-10-17(11-9-16)25-14-26-21-13-12-20(22(23)24)18-6-4-5-7-19(18)21/h4-13,15H,3,14H2,1-2H3
InChIKeyWIHKGYKYINFCTB-UHFFFAOYSA-N
XLogP5.68
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
CID 89251443
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
4-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123811543
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene?
The IUPAC name of 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene (CID 89251389) is 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene.
What is the SMILES notation for 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene?
The canonical SMILES for 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene is CCC(C)c1ccc(OCOc2ccc([N+](=O)[O-])c3ccccc23)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene?
The InChIKey is WIHKGYKYINFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-15(2)16-8-10-17(11-9-16)25-14-26-21-13-12-20(22(23)24)18-6-4-5-7-19(18)21/h4-13,15H,3,14H2,1-2H3.
What are the key properties of 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene?
1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene has a molecular weight of 351.40 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butan-2-ylphenoxy)methoxy]-4-nitronaphthalene is sourced from PubChem (CID 89251389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).