6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione

C19H18O4 — CID 54004534

IUPAC6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(O)cc2)(c2ccccc2)C1
InChIInChI=1S/C19H18O4/c20-16-8-6-14(7-9-16)10-11-19(15-4-2-1-3-5-15)13-17(21)12-18(22)23-19/h1-9,20H,10-13H2
InChIKeyKNXKAKPPPSJEAB-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.13
Rot. Bonds4

About 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione

6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione (PubChem CID 54004534) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
PubChem CID54004534
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(O)cc2)(c2ccccc2)C1
InChIInChI=1S/C19H18O4/c20-16-8-6-14(7-9-16)10-11-19(15-4-2-1-3-5-15)13-17(21)12-18(22)23-19/h1-9,20H,10-13H2
InChIKeyKNXKAKPPPSJEAB-UHFFFAOYSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The IUPAC name of 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione (CID 54004534) is 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The canonical SMILES for 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione is O=C1CC(=O)OC(CCc2ccc(O)cc2)(c2ccccc2)C1.
What is the InChIKey of 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The InChIKey is KNXKAKPPPSJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c20-16-8-6-14(7-9-16)10-11-19(15-4-2-1-3-5-15)13-17(21)12-18(22)23-19/h1-9,20H,10-13H2.
What are the key properties of 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione has a molecular weight of 310.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione is sourced from PubChem (CID 54004534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).