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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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).