1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane

C27H31NO4 — CID 157277200

IUPAC1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
SMILESCC.CC.CC(C)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H19NO4.2C2H6/c1-12(2)13-7-9-14(10-8-13)28-18-11-17(25)19-20(21(18)24)23(27)16-6-4-3-5-15(16)22(19)26;2*1-2/h3-12,25H,24H2,1-2H3;2*1-2H3
InChIKeyAZFZSLFVWKGCAZ-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.72
Rot. Bonds3

About 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane

1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane (PubChem CID 157277200) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
PubChem CID157277200
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
SMILESCC.CC.CC(C)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H19NO4.2C2H6/c1-12(2)13-7-9-14(10-8-13)28-18-11-17(25)19-20(21(18)24)23(27)16-6-4-3-5-15(16)22(19)26;2*1-2/h3-12,25H,24H2,1-2H3;2*1-2H3
InChIKeyAZFZSLFVWKGCAZ-UHFFFAOYSA-N
XLogP6.72
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.72
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
CID 20695807
1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
CID 59971017
1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione
CID 71326623
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
CID 57184138
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione
CID 123950386
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
CID 21423399
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714
N-(4-hydroxy-9,10-dioxo-2-phenoxyanthracen-1-yl)acetamide
CID 16765963
2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid
CID 89163460

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane?
The IUPAC name of 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane (CID 157277200) is 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane.
What is the SMILES notation for 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane?
The canonical SMILES for 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane is CC.CC.CC(C)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane?
The InChIKey is AZFZSLFVWKGCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4.2C2H6/c1-12(2)13-7-9-14(10-8-13)28-18-11-17(25)19-20(21(18)24)23(27)16-6-4-3-5-15(16)22(19)26;2*1-2/h3-12,25H,24H2,1-2H3;2*1-2H3.
What are the key properties of 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane?
1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane has a molecular weight of 433.55 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane is sourced from PubChem (CID 157277200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).