(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one

C17H11NO3 — CID 14007342

IUPAC(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
SMILESO=C(C#Cc1ccccc1)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11NO3/c19-17(12-8-14-4-2-1-3-5-14)13-9-15-6-10-16(11-7-15)18(20)21/h1-7,9-11,13H/b13-9+
InChIKeyJXKQTHRUUBFWFR-UKTHLTGXSA-N
MW277.28 g/mol
LogP3.23
Rot. Bonds3

About (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one

(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one (PubChem CID 14007342) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
PubChem CID14007342
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
SMILESO=C(C#Cc1ccccc1)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11NO3/c19-17(12-8-14-4-2-1-3-5-14)13-9-15-6-10-16(11-7-15)18(20)21/h1-7,9-11,13H/b13-9+
InChIKeyJXKQTHRUUBFWFR-UKTHLTGXSA-N
XLogP3.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
CID 135003042
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one (CID 14007342) is (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one is O=C(C#Cc1ccccc1)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one?
The InChIKey is JXKQTHRUUBFWFR-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H11NO3/c19-17(12-8-14-4-2-1-3-5-14)13-9-15-6-10-16(11-7-15)18(20)21/h1-7,9-11,13H/b13-9+.
What are the key properties of (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one?
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one has a molecular weight of 277.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one is sourced from PubChem (CID 14007342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).