1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene

C17H17NO3 — CID 11623341

IUPAC1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene
SMILESC=CC(COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO3/c1-2-15(13-21-12-14-6-4-3-5-7-14)16-8-10-17(11-9-16)18(19)20/h2-11,15H,1,12-13H2
InChIKeyFLIMFWUSRGCODG-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.08
Rot. Bonds7

About 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene

1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene (PubChem CID 11623341) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene
PubChem CID11623341
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene
SMILESC=CC(COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO3/c1-2-15(13-21-12-14-6-4-3-5-7-14)16-8-10-17(11-9-16)18(19)20/h2-11,15H,1,12-13H2
InChIKeyFLIMFWUSRGCODG-UHFFFAOYSA-N
XLogP4.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-nitrophenyl)-N-[(1R)-1-phenyl-2-phenylmethoxyethyl]methanimine
CID 135078094
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
N-benzyl-2-(2-phenylbut-3-enoxy)ethanimine oxide
CID 14979687
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
CID 88758133
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
(E)-1-(4-nitrophenyl)-N-phenylmethoxymethanimine
CID 13147214
[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
CID 101470836

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene?
The IUPAC name of 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene (CID 11623341) is 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene.
What is the SMILES notation for 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene?
The canonical SMILES for 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene is C=CC(COCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene?
The InChIKey is FLIMFWUSRGCODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-15(13-21-12-14-6-4-3-5-7-14)16-8-10-17(11-9-16)18(19)20/h2-11,15H,1,12-13H2.
What are the key properties of 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene?
1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene has a molecular weight of 283.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene is sourced from PubChem (CID 11623341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).