1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione

C22H16ClNO4 — CID 57038615

IUPAC1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
SMILESNc1c(OCCc2ccccc2)cc(O)c2c1C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C22H16ClNO4/c23-13-6-7-14-15(10-13)22(27)19-18(21(14)26)16(25)11-17(20(19)24)28-9-8-12-4-2-1-3-5-12/h1-7,10-11,25H,8-9,24H2
InChIKeyFBOFBMQLFZINNI-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.02
Rot. Bonds4

About 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione

1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione (PubChem CID 57038615) has the molecular formula C22H16ClNO4 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
PubChem CID57038615
Molecular FormulaC22H16ClNO4
Molecular Weight393.83 g/mol
Exact Mass393.08
IUPAC Name1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
SMILESNc1c(OCCc2ccccc2)cc(O)c2c1C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C22H16ClNO4/c23-13-6-7-14-15(10-13)22(27)19-18(21(14)26)16(25)11-17(20(19)24)28-9-8-12-4-2-1-3-5-12/h1-7,10-11,25H,8-9,24H2
InChIKeyFBOFBMQLFZINNI-UHFFFAOYSA-N
XLogP4.02
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.02
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-2-[2-[3-(dimethylamino)phenyl]ethoxy]-4-hydroxyanthracene-9,10-dione
CID 23521870
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
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
1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione
CID 71319004
3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
CID 20695807
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
(1R)-1-[5-chloro-2-(2-phenylethoxy)phenyl]ethanol
CID 78931026
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
1-amino-4-hydroxy-2-(4-propan-2-ylphenoxy)anthracene-9,10-dione;ethane
CID 157277200
1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 159694004

Frequently Asked Questions

What is the IUPAC name of 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione?
The IUPAC name of 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione (CID 57038615) is 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione?
The canonical SMILES for 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione is Nc1c(OCCc2ccccc2)cc(O)c2c1C(=O)c1cc(Cl)ccc1C2=O.
What is the InChIKey of 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione?
The InChIKey is FBOFBMQLFZINNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4/c23-13-6-7-14-15(10-13)22(27)19-18(21(14)26)16(25)11-17(20(19)24)28-9-8-12-4-2-1-3-5-12/h1-7,10-11,25H,8-9,24H2.
What are the key properties of 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione?
1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione has a molecular weight of 393.83 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione is sourced from PubChem (CID 57038615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).