[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate

C20H17NO6 — CID 135528716

IUPAC[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
SMILESCCC/C(=N\OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H17NO6/c1-3-6-14(21-27-10(2)22)13-9-15(23)16-17(20(13)26)19(25)12-8-5-4-7-11(12)18(16)24/h4-5,7-9,23,26H,3,6H2,1-2H3/b21-14+
InChIKeyOAJRBTOPIKMXIT-KGENOOAVSA-N
MW367.36 g/mol
LogP2.94
Rot. Bonds4

About [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate

[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate (PubChem CID 135528716) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
PubChem CID135528716
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
SMILESCCC/C(=N\OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H17NO6/c1-3-6-14(21-27-10(2)22)13-9-15(23)16-17(20(13)26)19(25)12-8-5-4-7-11(12)18(16)24/h4-5,7-9,23,26H,3,6H2,1-2H3/b21-14+
InChIKeyOAJRBTOPIKMXIT-KGENOOAVSA-N
XLogP2.94
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
CID 155468795
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
CID 21297122
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
CID 53241461
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
[1-(4-methylsulfanylphenyl)butylideneamino] acetate
CID 87133391
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate?
The IUPAC name of [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate (CID 135528716) is [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate.
What is the SMILES notation for [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate?
The canonical SMILES for [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate is CCC/C(=N\OC(C)=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate?
The InChIKey is OAJRBTOPIKMXIT-KGENOOAVSA-N. The full InChI is InChI=1S/C20H17NO6/c1-3-6-14(21-27-10(2)22)13-9-15(23)16-17(20(13)26)19(25)12-8-5-4-7-11(12)18(16)24/h4-5,7-9,23,26H,3,6H2,1-2H3/b21-14+.
What are the key properties of [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate?
[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate has a molecular weight of 367.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate is sourced from PubChem (CID 135528716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).