5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

C18H14O5 — CID 162654582

IUPAC5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1O
InChIInChI=1S/C18H14O5/c1-11-9-12(7-8-15(11)19)10-14-16(20)22-18(23-17(14)21)13-5-3-2-4-6-13/h2-10,18-19H,1H3/b14-10-
InChIKeyWTMCBNSQHSEPQG-UVTDQMKNSA-N
MW310.31 g/mol
LogP2.88
Rot. Bonds2

About 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 162654582) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID162654582
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1O
InChIInChI=1S/C18H14O5/c1-11-9-12(7-8-15(11)19)10-14-16(20)22-18(23-17(14)21)13-5-3-2-4-6-13/h2-10,18-19H,1H3/b14-10-
InChIKeyWTMCBNSQHSEPQG-UVTDQMKNSA-N
XLogP2.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 162654582) is 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is Cc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1O.
What is the InChIKey of 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is WTMCBNSQHSEPQG-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H14O5/c1-11-9-12(7-8-15(11)19)10-14-16(20)22-18(23-17(14)21)13-5-3-2-4-6-13/h2-10,18-19H,1H3/b14-10-.
What are the key properties of 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 310.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methylphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 162654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).