[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C25H18Cl2N2O5 — CID 34089285

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18Cl2N2O5/c1-29(11-13-6-9-18(26)19(27)10-13)20(30)12-34-25(33)17-8-7-16-21(22(17)28)24(32)15-5-3-2-4-14(15)23(16)31/h2-10H,11-12,28H2,1H3
InChIKeyHDXJOLORFIKFEJ-UHFFFAOYSA-N
MW497.33 g/mol
LogP4.17
Rot. Bonds5

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 34089285) has the molecular formula C25H18Cl2N2O5 and a molecular weight of 497.33 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID34089285
Molecular FormulaC25H18Cl2N2O5
Molecular Weight497.33 g/mol
Exact Mass496.06
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18Cl2N2O5/c1-29(11-13-6-9-18(26)19(27)10-13)20(30)12-34-25(33)17-8-7-16-21(22(17)28)24(32)15-5-3-2-4-14(15)23(16)31/h2-10H,11-12,28H2,1H3
InChIKeyHDXJOLORFIKFEJ-UHFFFAOYSA-N
XLogP4.17
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343700
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397064
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 34700977
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55936254
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-morpholin-4-ylpyridine-3-carboxylate
CID 35188399
2-(2-acetylphenoxy)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112795602
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789929

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 34089285) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is HDXJOLORFIKFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5/c1-29(11-13-6-9-18(26)19(27)10-13)20(30)12-34-25(33)17-8-7-16-21(22(17)28)24(32)15-5-3-2-4-14(15)23(16)31/h2-10H,11-12,28H2,1H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 497.33 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 34089285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).