2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate

C24H17Br2NO5 — CID 23526031

IUPAC2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1
InChIInChI=1S/C24H17Br2NO5/c1-12(28)32-9-8-13-10-16(25)22(17(26)11-13)27-18-6-7-19(29)21-20(18)23(30)14-4-2-3-5-15(14)24(21)31/h2-7,10-11,27,29H,8-9H2,1H3
InChIKeyOCOWQYNDYBHBKK-UHFFFAOYSA-N
MW559.21 g/mol
LogP5.54
Rot. Bonds5

About 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate

2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate (PubChem CID 23526031) has the molecular formula C24H17Br2NO5 and a molecular weight of 559.21 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate
PubChem CID23526031
Molecular FormulaC24H17Br2NO5
Molecular Weight559.21 g/mol
Exact Mass556.95
IUPAC Name2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1
InChIInChI=1S/C24H17Br2NO5/c1-12(28)32-9-8-13-10-16(25)22(17(26)11-13)27-18-6-7-19(29)21-20(18)23(30)14-4-2-3-5-15(14)24(21)31/h2-7,10-11,27,29H,8-9H2,1H3
InChIKeyOCOWQYNDYBHBKK-UHFFFAOYSA-N
XLogP5.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.21
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione
CID 71022140
2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 89029395
[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]phenyl]methoxycarbonylamino]methylcarbamoyloxymethyl]phenyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium;[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate;dihydrobromide
CID 162127454
2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate;2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[12,13-dihexyl-24-[2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]tetracosyl]carbamate;2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl 2-tetradecyloctadecanoate;1-hydroxy-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 161180921
tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate
CID 146220228
1-anilino-4-hydroxyanthracene-9,10-dione;1,4-bis(4-methylanilino)anthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;1,4-diamino-2,3-diphenoxyanthracene-9,10-dione;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
CID 160507430
bis[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl] propanedioate;bis[2-[3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl] pentanedioate;2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]methyl]carbamate;[4-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methyl N-[[[4-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]phenyl]methoxycarbonylamino]methyl]carbamate
CID 162177388
2-(3-bromo-5-chloro-4-hydroxyphenyl)ethyl acetate
CID 142764458
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
[2,4-dibromo-5-[2-[[2-[2,4-dibromo-5-[(4-hydroxy-9,10-dioxoanthracen-1-yl)azaniumyl]phenyl]ethoxycarbonylamino]methylcarbamoyloxy]ethyl]phenyl]-(4-hydroxy-9,10-dioxoanthracen-1-yl)azanium
CID 23526043
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate?
The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate (CID 23526031) is 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate is CC(=O)OCCc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate?
The InChIKey is OCOWQYNDYBHBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2NO5/c1-12(28)32-9-8-13-10-16(25)22(17(26)11-13)27-18-6-7-19(29)21-20(18)23(30)14-4-2-3-5-15(14)24(21)31/h2-7,10-11,27,29H,8-9H2,1H3.
What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate?
2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate has a molecular weight of 559.21 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate is sourced from PubChem (CID 23526031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).