2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione

C19H16O4 — CID 155663851

IUPAC2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H16O4/c20-16-10-5-11-17(21)18(16)19(22)13-6-4-9-15(12-13)23-14-7-2-1-3-8-14/h1-4,6-9,12,22H,5,10-11H2
InChIKeyZJDLXJGSTIOTGR-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.07
Rot. Bonds3

About 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione

2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione (PubChem CID 155663851) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione
PubChem CID155663851
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H16O4/c20-16-10-5-11-17(21)18(16)19(22)13-6-4-9-15(12-13)23-14-7-2-1-3-8-14/h1-4,6-9,12,22H,5,10-11H2
InChIKeyZJDLXJGSTIOTGR-UHFFFAOYSA-N
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione 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 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione (CID 155663851) is 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione is O=C1CCCC(=O)C1=C(O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione?
The InChIKey is ZJDLXJGSTIOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c20-16-10-5-11-17(21)18(16)19(22)13-6-4-9-15(12-13)23-14-7-2-1-3-8-14/h1-4,6-9,12,22H,5,10-11H2.
What are the key properties of 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione?
2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione has a molecular weight of 308.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 155663851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).