1-nitro-4-(3-phenylmethoxypropoxy)benzene

C16H17NO4 — CID 15012606

IUPAC1-nitro-4-(3-phenylmethoxypropoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C16H17NO4/c18-17(19)15-7-9-16(10-8-15)21-12-4-11-20-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyIKRNEVVYJOTBCY-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.58
Rot. Bonds8

About 1-nitro-4-(3-phenylmethoxypropoxy)benzene

1-nitro-4-(3-phenylmethoxypropoxy)benzene (PubChem CID 15012606) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-nitro-4-(3-phenylmethoxypropoxy)benzene.

Molecular Properties

Compound Name1-nitro-4-(3-phenylmethoxypropoxy)benzene
PubChem CID15012606
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-nitro-4-(3-phenylmethoxypropoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C16H17NO4/c18-17(19)15-7-9-16(10-8-15)21-12-4-11-20-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyIKRNEVVYJOTBCY-UHFFFAOYSA-N
XLogP3.58
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.58
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

1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
1-[4-(3-phenylmethoxypropoxy)phenyl]ethanone
CID 21110216
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
N-[10-(4-nitrophenoxy)decyl]aniline
CID 15706921
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(3-phenylmethoxypropoxy)benzene?
The IUPAC name of 1-nitro-4-(3-phenylmethoxypropoxy)benzene (CID 15012606) is 1-nitro-4-(3-phenylmethoxypropoxy)benzene.
What is the SMILES notation for 1-nitro-4-(3-phenylmethoxypropoxy)benzene?
The canonical SMILES for 1-nitro-4-(3-phenylmethoxypropoxy)benzene is O=[N+]([O-])c1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-(3-phenylmethoxypropoxy)benzene?
The InChIKey is IKRNEVVYJOTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-17(19)15-7-9-16(10-8-15)21-12-4-11-20-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2.
What are the key properties of 1-nitro-4-(3-phenylmethoxypropoxy)benzene?
1-nitro-4-(3-phenylmethoxypropoxy)benzene has a molecular weight of 287.31 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(3-phenylmethoxypropoxy)benzene is sourced from PubChem (CID 15012606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).