(2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one

C17H13NO4 — CID 71717592

IUPAC(2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIInChI=1S/C17H13NO4/c19-16(15-6-2-4-8-17(15)20)7-3-1-5-13-9-11-14(12-10-13)18(21)22/h1-12,20H/b5-1+,7-3+
InChIKeyCMFVUYHJKCVYAG-JGOQQPJWSA-N
MW295.29 g/mol
LogP3.75
Rot. Bonds5

About (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one

(2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one (PubChem CID 71717592) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one
PubChem CID71717592
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIInChI=1S/C17H13NO4/c19-16(15-6-2-4-8-17(15)20)7-3-1-5-13-9-11-14(12-10-13)18(21)22/h1-12,20H/b5-1+,7-3+
InChIKeyCMFVUYHJKCVYAG-JGOQQPJWSA-N
XLogP3.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one (CID 71717592) is (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O.
What is the InChIKey of (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one?
The InChIKey is CMFVUYHJKCVYAG-JGOQQPJWSA-N. The full InChI is InChI=1S/C17H13NO4/c19-16(15-6-2-4-8-17(15)20)7-3-1-5-13-9-11-14(12-10-13)18(21)22/h1-12,20H/b5-1+,7-3+.
What are the key properties of (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one?
(2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one has a molecular weight of 295.29 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 71717592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).