1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione

C23H17NO3 — CID 23243828

IUPAC1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione
SMILESNc1c(/C=C\C(O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO3/c24-21-15(11-13-19(25)14-6-2-1-3-7-14)10-12-18-20(21)23(27)17-9-5-4-8-16(17)22(18)26/h1-13,19,25H,24H2/b13-11-
InChIKeyARNSPBDFCIJXBD-QBFSEMIESA-N
MW355.39 g/mol
LogP3.79
Rot. Bonds3

About 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione

1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione (PubChem CID 23243828) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione
PubChem CID23243828
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione
SMILESNc1c(/C=C\C(O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO3/c24-21-15(11-13-19(25)14-6-2-1-3-7-14)10-12-18-20(21)23(27)17-9-5-4-8-16(17)22(18)26/h1-13,19,25H,24H2/b13-11-
InChIKeyARNSPBDFCIJXBD-QBFSEMIESA-N
XLogP3.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione?
The IUPAC name of 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione (CID 23243828) is 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione is Nc1c(/C=C\C(O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione?
The InChIKey is ARNSPBDFCIJXBD-QBFSEMIESA-N. The full InChI is InChI=1S/C23H17NO3/c24-21-15(11-13-19(25)14-6-2-1-3-7-14)10-12-18-20(21)23(27)17-9-5-4-8-16(17)22(18)26/h1-13,19,25H,24H2/b13-11-.
What are the key properties of 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione?
1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione has a molecular weight of 355.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione is sourced from PubChem (CID 23243828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).