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

C26H27F2N3O3 — CID 155723738

IUPACethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen
SMILESCCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)ccc2c(=O)c2ccc(C)c(N(C)C)c21.[H][H]
InChIInChI=1S/C26H25F2N3O3.H2/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;1H
InChIKeyDMMALXJIGFXRAS-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.36
Rot. Bonds6

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

ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen (PubChem CID 155723738) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen
PubChem CID155723738
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Nameethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen
SMILESCCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)ccc2c(=O)c2ccc(C)c(N(C)C)c21.[H][H]
InChIInChI=1S/C26H25F2N3O3.H2/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;1H
InChIKeyDMMALXJIGFXRAS-UHFFFAOYSA-N
XLogP5.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen?
The IUPAC name of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen (CID 155723738) is ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen.
What is the SMILES notation for ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen?
The canonical SMILES for ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen is CCOC(=O)Cn1c2cc(Nc3c(F)cccc3F)ccc2c(=O)c2ccc(C)c(N(C)C)c21.[H][H].
What is the InChIKey of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen?
The InChIKey is DMMALXJIGFXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3.H2/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;1H.
What are the key properties of ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen?
ethyl 2-[6-(2,6-difluoroanilino)-4-(dimethylamino)-3-methyl-9-oxoacridin-10-yl]acetate;molecular hydrogen has a molecular weight of 467.52 g/mol, XLogP of 5.36, 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;molecular hydrogen is sourced from PubChem (CID 155723738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).