4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione

C23H20O5 — CID 58472036

IUPAC4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione
SMILESC=C1CC(c2ccc(-c3ccc(C4CC(=O)OC(=O)C4)cc3)cc2)CC(=O)O1
InChIInChI=1S/C23H20O5/c1-14-10-19(11-21(24)27-14)17-6-2-15(3-7-17)16-4-8-18(9-5-16)20-12-22(25)28-23(26)13-20/h2-9,19-20H,1,10-13H2
InChIKeyNDBANTIEOJOVGQ-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.24
Rot. Bonds3

About 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione

4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione (PubChem CID 58472036) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione.

Molecular Properties

Compound Name4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione
PubChem CID58472036
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione
SMILESC=C1CC(c2ccc(-c3ccc(C4CC(=O)OC(=O)C4)cc3)cc2)CC(=O)O1
InChIInChI=1S/C23H20O5/c1-14-10-19(11-21(24)27-14)17-6-2-15(3-7-17)16-4-8-18(9-5-16)20-12-22(25)28-23(26)13-20/h2-9,19-20H,1,10-13H2
InChIKeyNDBANTIEOJOVGQ-UHFFFAOYSA-N
XLogP4.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione?
The IUPAC name of 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione (CID 58472036) is 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione.
What is the SMILES notation for 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione?
The canonical SMILES for 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione is C=C1CC(c2ccc(-c3ccc(C4CC(=O)OC(=O)C4)cc3)cc2)CC(=O)O1.
What is the InChIKey of 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione?
The InChIKey is NDBANTIEOJOVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c1-14-10-19(11-21(24)27-14)17-6-2-15(3-7-17)16-4-8-18(9-5-16)20-12-22(25)28-23(26)13-20/h2-9,19-20H,1,10-13H2.
What are the key properties of 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione?
4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione has a molecular weight of 376.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methylidene-6-oxooxan-4-yl)phenyl]phenyl]oxane-2,6-dione is sourced from PubChem (CID 58472036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).