(1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one

C17H13NO5 — CID 6479054

IUPAC(1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C(\O)c1ccccc1O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO5/c19-14(11-17(21)15-3-1-2-4-16(15)20)10-7-12-5-8-13(9-6-12)18(22)23/h1-11,20-21H/b10-7+,17-11-
InChIKeyKTGSTUCVPYVPOE-RMTJHLMQSA-N
MW311.29 g/mol
LogP3.48
Rot. Bonds5

About (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one

(1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 6479054) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
PubChem CID6479054
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C(\O)c1ccccc1O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO5/c19-14(11-17(21)15-3-1-2-4-16(15)20)10-7-12-5-8-13(9-6-12)18(22)23/h1-11,20-21H/b10-7+,17-11-
InChIKeyKTGSTUCVPYVPOE-RMTJHLMQSA-N
XLogP3.48
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one (CID 6479054) is (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one is O=C(/C=C(\O)c1ccccc1O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is KTGSTUCVPYVPOE-RMTJHLMQSA-N. The full InChI is InChI=1S/C17H13NO5/c19-14(11-17(21)15-3-1-2-4-16(15)20)10-7-12-5-8-13(9-6-12)18(22)23/h1-11,20-21H/b10-7+,17-11-.
What are the key properties of (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
(1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 311.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-1-hydroxy-1-(2-hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 6479054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).