4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione

C19H17NO4 — CID 4647129

IUPAC4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione
SMILESO=C1C=C(NC(CO)C(O)c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c21-11-16(18(23)12-6-2-1-3-7-12)20-15-10-17(22)19(24)14-9-5-4-8-13(14)15/h1-10,16,18,20-21,23H,11H2
InChIKeyJAFKZWSNOZIZDL-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.48
Rot. Bonds5

About 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione

4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione (PubChem CID 4647129) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione
PubChem CID4647129
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione
SMILESO=C1C=C(NC(CO)C(O)c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c21-11-16(18(23)12-6-2-1-3-7-12)20-15-10-17(22)19(24)14-9-5-4-8-13(14)15/h1-10,16,18,20-21,23H,11H2
InChIKeyJAFKZWSNOZIZDL-UHFFFAOYSA-N
XLogP1.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione?
The IUPAC name of 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione (CID 4647129) is 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione.
What is the SMILES notation for 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione?
The canonical SMILES for 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione is O=C1C=C(NC(CO)C(O)c2ccccc2)c2ccccc2C1=O.
What is the InChIKey of 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione?
The InChIKey is JAFKZWSNOZIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-11-16(18(23)12-6-2-1-3-7-12)20-15-10-17(22)19(24)14-9-5-4-8-13(14)15/h1-10,16,18,20-21,23H,11H2.
What are the key properties of 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione?
4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione has a molecular weight of 323.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]naphthalene-1,2-dione is sourced from PubChem (CID 4647129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).