1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene

C18H15NO3 — CID 44556644

IUPAC1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene
SMILESO=[N+]([O-])c1ccc(C#CCOC/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO3/c20-19(21)18-12-10-17(11-13-18)9-5-15-22-14-4-8-16-6-2-1-3-7-16/h1-4,6-8,10-13H,14-15H2/b8-4+
InChIKeyKUCGBHWTXVGEAO-XBXARRHUSA-N
MW293.32 g/mol
LogP3.68
Rot. Bonds5

About 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene

1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene (PubChem CID 44556644) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene
PubChem CID44556644
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene
SMILESO=[N+]([O-])c1ccc(C#CCOC/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO3/c20-19(21)18-12-10-17(11-13-18)9-5-15-22-14-4-8-16-6-2-1-3-7-16/h1-4,6-8,10-13H,14-15H2/b8-4+
InChIKeyKUCGBHWTXVGEAO-XBXARRHUSA-N
XLogP3.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
[(E)-3-pent-2-ynoxyprop-1-enyl]benzene
CID 135079096
[(Z)-3-prop-2-ynoxyprop-1-enyl]benzene
CID 129361921
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
CID 6377413
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
CID 14007342
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 19914868
3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline
CID 80865627

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene?
The IUPAC name of 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene (CID 44556644) is 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene.
What is the SMILES notation for 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene?
The canonical SMILES for 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene is O=[N+]([O-])c1ccc(C#CCOC/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene?
The InChIKey is KUCGBHWTXVGEAO-XBXARRHUSA-N. The full InChI is InChI=1S/C18H15NO3/c20-19(21)18-12-10-17(11-13-18)9-5-15-22-14-4-8-16-6-2-1-3-7-16/h1-4,6-8,10-13H,14-15H2/b8-4+.
What are the key properties of 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene?
1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene has a molecular weight of 293.32 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene is sourced from PubChem (CID 44556644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).