2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione

C19H16O3 — CID 71652350

IUPAC2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione
SMILESO=C1C=C(C(O)CCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H16O3/c20-17(11-10-13-6-2-1-3-7-13)16-12-18(21)14-8-4-5-9-15(14)19(16)22/h1-9,12,17,20H,10-11H2
InChIKeyUQIDEQRTMKTYJV-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.99
Rot. Bonds4

About 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione

2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione (PubChem CID 71652350) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione
PubChem CID71652350
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione
SMILESO=C1C=C(C(O)CCc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C19H16O3/c20-17(11-10-13-6-2-1-3-7-13)16-12-18(21)14-8-4-5-9-15(14)19(16)22/h1-9,12,17,20H,10-11H2
InChIKeyUQIDEQRTMKTYJV-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione?
The IUPAC name of 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione (CID 71652350) is 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione is O=C1C=C(C(O)CCc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione?
The InChIKey is UQIDEQRTMKTYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c20-17(11-10-13-6-2-1-3-7-13)16-12-18(21)14-8-4-5-9-15(14)19(16)22/h1-9,12,17,20H,10-11H2.
What are the key properties of 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione?
2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione has a molecular weight of 292.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-phenylpropyl)naphthalene-1,4-dione is sourced from PubChem (CID 71652350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).