4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione

C19H14O3 — CID 6477675

IUPAC4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1/C=C/Cc1ccccc1
InChIInChI=1S/C19H14O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h1-8,10-12,20H,9H2/b12-6+
InChIKeyMTGVKPBVFUKHLC-WUXMJOGZSA-N
MW290.32 g/mol
LogP3.52
Rot. Bonds3

About 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione

4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione (PubChem CID 6477675) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
PubChem CID6477675
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1/C=C/Cc1ccccc1
InChIInChI=1S/C19H14O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h1-8,10-12,20H,9H2/b12-6+
InChIKeyMTGVKPBVFUKHLC-WUXMJOGZSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione (CID 6477675) is 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1/C=C/Cc1ccccc1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione?
The InChIKey is MTGVKPBVFUKHLC-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H14O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h1-8,10-12,20H,9H2/b12-6+.
What are the key properties of 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione?
4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione has a molecular weight of 290.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione is sourced from PubChem (CID 6477675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).