methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate

C28H19BrN2O5 — CID 21195063

IUPACmethyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Nc3cc(Br)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C28H19BrN2O5/c1-35-28(34)15-6-10-17(11-7-15)36-18-12-8-16(9-13-18)31-22-14-21(29)25(30)24-23(22)26(32)19-4-2-3-5-20(19)27(24)33/h2-14,31H,30H2,1H3
InChIKeyWCROHCZPRZCJIX-UHFFFAOYSA-N
MW543.37 g/mol
LogP6.13
Rot. Bonds5

About methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate

methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate (PubChem CID 21195063) has the molecular formula C28H19BrN2O5 and a molecular weight of 543.37 g/mol. Its IUPAC name is methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
PubChem CID21195063
Molecular FormulaC28H19BrN2O5
Molecular Weight543.37 g/mol
Exact Mass542.05
IUPAC Namemethyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Nc3cc(Br)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C28H19BrN2O5/c1-35-28(34)15-6-10-17(11-7-15)36-18-12-8-16(9-13-18)31-22-14-21(29)25(30)24-23(22)26(32)19-4-2-3-5-20(19)27(24)33/h2-14,31H,30H2,1H3
InChIKeyWCROHCZPRZCJIX-UHFFFAOYSA-N
XLogP6.13
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.37
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate with MolForge

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Related Compounds

5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
CID 158998141
1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione
CID 70539400
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
CID 23454436
methyl 4-(2-aminoanilino)benzoate
CID 68667054
1-amino-4-anilino-2-bromoanthracene-9,10-dione;14,29-dianilino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
CID 161219906
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione
CID 59334193

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate?
The IUPAC name of methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate (CID 21195063) is methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate?
The canonical SMILES for methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(Nc3cc(Br)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate?
The InChIKey is WCROHCZPRZCJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN2O5/c1-35-28(34)15-6-10-17(11-7-15)36-18-12-8-16(9-13-18)31-22-14-21(29)25(30)24-23(22)26(32)19-4-2-3-5-20(19)27(24)33/h2-14,31H,30H2,1H3.
What are the key properties of methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate?
methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate has a molecular weight of 543.37 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate is sourced from PubChem (CID 21195063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).