1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione

C21H16ClNO4 — CID 167143627

IUPAC1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione
SMILESC=C/C(=C\C=C(/C)Cl)Oc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16ClNO4/c1-3-12(9-8-11(2)22)27-16-10-15(24)17-18(19(16)23)21(26)14-7-5-4-6-13(14)20(17)25/h3-10,24H,1,23H2,2H3/b11-8+,12-9+
InChIKeyQZFLAJALLRAWBW-HZOWPXDZSA-N
MW381.82 g/mol
LogP4.34
Rot. Bonds4

About 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione

1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione (PubChem CID 167143627) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione
PubChem CID167143627
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione
SMILESC=C/C(=C\C=C(/C)Cl)Oc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16ClNO4/c1-3-12(9-8-11(2)22)27-16-10-15(24)17-18(19(16)23)21(26)14-7-5-4-6-13(14)20(17)25/h3-10,24H,1,23H2,2H3/b11-8+,12-9+
InChIKeyQZFLAJALLRAWBW-HZOWPXDZSA-N
XLogP4.34
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione (CID 167143627) is 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione is C=C/C(=C\C=C(/C)Cl)Oc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione?
The InChIKey is QZFLAJALLRAWBW-HZOWPXDZSA-N. The full InChI is InChI=1S/C21H16ClNO4/c1-3-12(9-8-11(2)22)27-16-10-15(24)17-18(19(16)23)21(26)14-7-5-4-6-13(14)20(17)25/h3-10,24H,1,23H2,2H3/b11-8+,12-9+.
What are the key properties of 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione?
1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione has a molecular weight of 381.82 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 167143627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).