methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate

C27H24FNO5 — CID 139804632

IUPACmethyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(=O)c4cc(F)ccc4n(CC(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C27H24FNO5/c1-27(2,3)34-24(30)15-29-22-12-10-19(28)14-21(22)25(31)20-11-9-18(13-23(20)29)16-5-7-17(8-6-16)26(32)33-4/h5-14H,15H2,1-4H3
InChIKeyOPTNEMDLDIYVFS-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.09
Rot. Bonds4

About methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate

methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate (PubChem CID 139804632) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate
PubChem CID139804632
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Namemethyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(=O)c4cc(F)ccc4n(CC(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C27H24FNO5/c1-27(2,3)34-24(30)15-29-22-12-10-19(28)14-21(22)25(31)20-11-9-18(13-23(20)29)16-5-7-17(8-6-16)26(32)33-4/h5-14H,15H2,1-4H3
InChIKeyOPTNEMDLDIYVFS-UHFFFAOYSA-N
XLogP5.09
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
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 methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate?
The IUPAC name of methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate (CID 139804632) is methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(=O)c4cc(F)ccc4n(CC(=O)OC(C)(C)C)c3c2)cc1.
What is the InChIKey of methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate?
The InChIKey is OPTNEMDLDIYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-27(2,3)34-24(30)15-29-22-12-10-19(28)14-21(22)25(31)20-11-9-18(13-23(20)29)16-5-7-17(8-6-16)26(32)33-4/h5-14H,15H2,1-4H3.
What are the key properties of methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate?
methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate has a molecular weight of 461.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-fluoro-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxoacridin-3-yl]benzoate is sourced from PubChem (CID 139804632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).