1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione

C24H19Br2NO5 — CID 71022140

IUPAC1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione
SMILESCC(O)OCCc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1
InChIInChI=1S/C24H19Br2NO5/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/h2-7,10-12,27-29H,8-9H2,1H3
InChIKeyWKFQDSYXQWBVCM-UHFFFAOYSA-N
MW561.23 g/mol
LogP5.33
Rot. Bonds6

About 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione

1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione (PubChem CID 71022140) has the molecular formula C24H19Br2NO5 and a molecular weight of 561.23 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione
PubChem CID71022140
Molecular FormulaC24H19Br2NO5
Molecular Weight561.23 g/mol
Exact Mass558.96
IUPAC Name1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione
SMILESCC(O)OCCc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1
InChIInChI=1S/C24H19Br2NO5/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/h2-7,10-12,27-29H,8-9H2,1H3
InChIKeyWKFQDSYXQWBVCM-UHFFFAOYSA-N
XLogP5.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.23
LogP ≤ 55.33
H-Bond Donors ≤ 53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate
CID 23526031
[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
1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
CID 10247608
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
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
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
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
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
[2,6-dibromo-4-[4-[[[4-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxo-4a,9a-dihydroanthracen-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;methane;dibromide
CID 157093626

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione (CID 71022140) is 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione is CC(O)OCCc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1.
What is the InChIKey of 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione?
The InChIKey is WKFQDSYXQWBVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2NO5/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/h2-7,10-12,27-29H,8-9H2,1H3.
What are the key properties of 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione?
1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione has a molecular weight of 561.23 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 71022140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).