[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate

C22H16N2O7 — CID 21115492

IUPAC[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1
InChIInChI=1S/C22H16N2O7/c1-9(25)30-10-2-4-11(5-3-10)31-15-8-13(24)17-19(20(15)27)22(29)16-12(23)6-7-14(26)18(16)21(17)28/h2-8,26-27H,23-24H2,1H3
InChIKeyKBIAWRIWEMMLTI-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.76
Rot. Bonds3

About [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate

[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate (PubChem CID 21115492) has the molecular formula C22H16N2O7 and a molecular weight of 420.38 g/mol. Its IUPAC name is [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate.

Molecular Properties

Compound Name[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate
PubChem CID21115492
Molecular FormulaC22H16N2O7
Molecular Weight420.38 g/mol
Exact Mass420.10
IUPAC Name[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1
InChIInChI=1S/C22H16N2O7/c1-9(25)30-10-2-4-11(5-3-10)31-15-8-13(24)17-19(20(15)27)22(29)16-12(23)6-7-14(26)18(16)21(17)28/h2-8,26-27H,23-24H2,1H3
InChIKeyKBIAWRIWEMMLTI-UHFFFAOYSA-N
XLogP2.76
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate?
The IUPAC name of [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate (CID 21115492) is [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate.
What is the SMILES notation for [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate?
The canonical SMILES for [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate is CC(=O)Oc1ccc(Oc2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1.
What is the InChIKey of [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate?
The InChIKey is KBIAWRIWEMMLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7/c1-9(25)30-10-2-4-11(5-3-10)31-15-8-13(24)17-19(20(15)27)22(29)16-12(23)6-7-14(26)18(16)21(17)28/h2-8,26-27H,23-24H2,1H3.
What are the key properties of [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate?
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate has a molecular weight of 420.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate is sourced from PubChem (CID 21115492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).