ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate

C26H25F2N3O3 — CID 155723739

IUPACethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)ccc2c(=O)c2ccc(C)c(N(C)C)c21
InChIInChI=1S/C26H25F2N3O3/c1-5-34-22(32)14-31-21-13-16(29-23-19(27)7-6-8-20(23)28)10-12-17(21)26(33)18-11-9-15(2)24(25(18)31)30(3)4/h6-13,29H,5,14H2,1-4H3
InChIKeyAWXKUMPGCJKYLN-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate

ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate (PubChem CID 155723739) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate
PubChem CID155723739
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Nameethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)ccc2c(=O)c2ccc(C)c(N(C)C)c21
InChIInChI=1S/C26H25F2N3O3/c1-5-34-22(32)14-31-21-13-16(29-23-19(27)7-6-8-20(23)28)10-12-17(21)26(33)18-11-9-15(2)24(25(18)31)30(3)4/h6-13,29H,5,14H2,1-4H3
InChIKeyAWXKUMPGCJKYLN-UHFFFAOYSA-N
XLogP5.11
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen
CID 155723738
lithium;2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetic acid;2,6-difluoroaniline;ethyl 2-[3-bromo-2,6-dichloro-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;ethyl 2-[2,6-dichloro-3-(2,6-difluoroanilino)-5-(dimethylamino)-9-oxoacridin-10-yl]acetate;hydroxide;hydrate
CID 165092653
2-[4-(dimethylamino)-3,6-dimethyl-9-oxoacridin-10-yl]acetic acid
CID 138657985
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
CID 164822559
ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyridin-2-ylacridin-10-yl]acetate
CID 155297735
ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910
2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide
CID 164822564
ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 20873679
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612552
ethyl 2-(3-chloro-9-oxo-4-pyridin-3-ylacridin-10-yl)acetate
CID 138658390
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate?
The IUPAC name of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate (CID 155723739) is ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate is CCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)ccc2c(=O)c2ccc(C)c(N(C)C)c21.
What is the InChIKey of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate?
The InChIKey is AWXKUMPGCJKYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-5-34-22(32)14-31-21-13-16(29-23-19(27)7-6-8-20(23)28)10-12-17(21)26(33)18-11-9-15(2)24(25(18)31)30(3)4/h6-13,29H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate?
ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate has a molecular weight of 465.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate is sourced from PubChem (CID 155723739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).