1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene

C17H19NO4 — CID 67651624

IUPAC1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene
SMILESCCC(OCCOc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-17(14-6-4-3-5-7-14)22-13-12-21-16-10-8-15(9-11-16)18(19)20/h3-11,17H,2,12-13H2,1H3
InChIKeyOWDWHPCLZXCLHA-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.14
Rot. Bonds8

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

1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene (PubChem CID 67651624) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene
PubChem CID67651624
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene
SMILESCCC(OCCOc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-17(14-6-4-3-5-7-14)22-13-12-21-16-10-8-15(9-11-16)18(19)20/h3-11,17H,2,12-13H2,1H3
InChIKeyOWDWHPCLZXCLHA-UHFFFAOYSA-N
XLogP4.14
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
1-iodo-2-[2-(4-nitrophenoxy)ethoxy]benzene
CID 141496946
N-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]-phenylmethylidene]hydroxylamine
CID 71951323

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene?
The IUPAC name of 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene (CID 67651624) is 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene.
What is the SMILES notation for 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene?
The canonical SMILES for 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene is CCC(OCCOc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene?
The InChIKey is OWDWHPCLZXCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-17(14-6-4-3-5-7-14)22-13-12-21-16-10-8-15(9-11-16)18(19)20/h3-11,17H,2,12-13H2,1H3.
What are the key properties of 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene?
1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene has a molecular weight of 301.34 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene is sourced from PubChem (CID 67651624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).