ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid

C23H22F3N3O6 — CID 142847417

IUPACethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
SMILESCC.O=C(O)CC(NC(=O)Cn1cnc2ccccc2c1=O)C(=O)COc1c(F)cc(F)cc1F
InChIInChI=1S/C21H16F3N3O6.C2H6/c22-11-5-13(23)20(14(24)6-11)33-9-17(28)16(7-19(30)31)26-18(29)8-27-10-25-15-4-2-1-3-12(15)21(27)32;1-2/h1-6,10,16H,7-9H2,(H,26,29)(H,30,31);1-2H3
InChIKeyASORYLVPBBJGOI-UHFFFAOYSA-N
MW493.44 g/mol
LogP2.45
Rot. Bonds9

About ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid

ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid (PubChem CID 142847417) has the molecular formula C23H22F3N3O6 and a molecular weight of 493.44 g/mol. Its IUPAC name is ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid.

Molecular Properties

Compound Nameethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
PubChem CID142847417
Molecular FormulaC23H22F3N3O6
Molecular Weight493.44 g/mol
Exact Mass493.15
IUPAC Nameethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
SMILESCC.O=C(O)CC(NC(=O)Cn1cnc2ccccc2c1=O)C(=O)COc1c(F)cc(F)cc1F
InChIInChI=1S/C21H16F3N3O6.C2H6/c22-11-5-13(23)20(14(24)6-11)33-9-17(28)16(7-19(30)31)26-18(29)8-27-10-25-15-4-2-1-3-12(15)21(27)32;1-2/h1-6,10,16H,7-9H2,(H,26,29)(H,30,31);1-2H3
InChIKeyASORYLVPBBJGOI-UHFFFAOYSA-N
XLogP2.45
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid 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 ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
The IUPAC name of ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid (CID 142847417) is ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid.
What is the SMILES notation for ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
The canonical SMILES for ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid is CC.O=C(O)CC(NC(=O)Cn1cnc2ccccc2c1=O)C(=O)COc1c(F)cc(F)cc1F.
What is the InChIKey of ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
The InChIKey is ASORYLVPBBJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O6.C2H6/c22-11-5-13(23)20(14(24)6-11)33-9-17(28)16(7-19(30)31)26-18(29)8-27-10-25-15-4-2-1-3-12(15)21(27)32;1-2/h1-6,10,16H,7-9H2,(H,26,29)(H,30,31);1-2H3.
What are the key properties of ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid has a molecular weight of 493.44 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid is sourced from PubChem (CID 142847417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).