(2-nitro-1-phenylmethoxybutoxy)methylbenzene

C18H21NO4 — CID 134937850

IUPAC(2-nitro-1-phenylmethoxybutoxy)methylbenzene
SMILESCCC(C(OCc1ccccc1)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H21NO4/c1-2-17(19(20)21)18(22-13-15-9-5-3-6-10-15)23-14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyCFPYJQQMPLPITL-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.80
Rot. Bonds9

About (2-nitro-1-phenylmethoxybutoxy)methylbenzene

(2-nitro-1-phenylmethoxybutoxy)methylbenzene (PubChem CID 134937850) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2-nitro-1-phenylmethoxybutoxy)methylbenzene.

Molecular Properties

Compound Name(2-nitro-1-phenylmethoxybutoxy)methylbenzene
PubChem CID134937850
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2-nitro-1-phenylmethoxybutoxy)methylbenzene
SMILESCCC(C(OCc1ccccc1)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H21NO4/c1-2-17(19(20)21)18(22-13-15-9-5-3-6-10-15)23-14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyCFPYJQQMPLPITL-UHFFFAOYSA-N
XLogP3.80
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.80
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'}

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Related Compounds

2-phenylmethoxybutanoic acid
CID 11816388
(1-chloro-4-nitropentoxy)methylbenzene
CID 174530456
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
butan-2-yloxymethylbenzene;ethane
CID 161043537
1-chloroethoxymethylbenzene
CID 12510706
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
hexan-3-yloxymethylbenzene
CID 20782034
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene
CID 132966578
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylmethoxybutoxy)methylbenzene?
The IUPAC name of (2-nitro-1-phenylmethoxybutoxy)methylbenzene (CID 134937850) is (2-nitro-1-phenylmethoxybutoxy)methylbenzene.
What is the SMILES notation for (2-nitro-1-phenylmethoxybutoxy)methylbenzene?
The canonical SMILES for (2-nitro-1-phenylmethoxybutoxy)methylbenzene is CCC(C(OCc1ccccc1)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2-nitro-1-phenylmethoxybutoxy)methylbenzene?
The InChIKey is CFPYJQQMPLPITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-17(19(20)21)18(22-13-15-9-5-3-6-10-15)23-14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3.
What are the key properties of (2-nitro-1-phenylmethoxybutoxy)methylbenzene?
(2-nitro-1-phenylmethoxybutoxy)methylbenzene has a molecular weight of 315.37 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylmethoxybutoxy)methylbenzene is sourced from PubChem (CID 134937850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).