benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium

C21H34N2O3Y-2 — CID 159469698

IUPACbenzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium
SMILESCC.[CH2-]CC(CC)NC(=O)NC(CCC(C)=O)C(C)=O.[Y].[c-]1ccccc1
InChIInChI=1S/C13H23N2O3.C6H5.C2H6.Y/c1-5-11(6-2)14-13(18)15-12(10(4)17)8-7-9(3)16;1-2-4-6-5-3-1;1-2;/h11-12H,1,5-8H2,2-4H3,(H2,14,15,18);1-5H;1-2H3;/q2*-1;;
InChIKeyWXQYWVMOPZDQSA-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.13
Rot. Bonds8

About benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium

benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium (PubChem CID 159469698) has the molecular formula C21H34N2O3Y-2 and a molecular weight of 451.42 g/mol. Its IUPAC name is benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium.

Molecular Properties

Compound Namebenzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium
PubChem CID159469698
Molecular FormulaC21H34N2O3Y-2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Namebenzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium
SMILESCC.[CH2-]CC(CC)NC(=O)NC(CCC(C)=O)C(C)=O.[Y].[c-]1ccccc1
InChIInChI=1S/C13H23N2O3.C6H5.C2H6.Y/c1-5-11(6-2)14-13(18)15-12(10(4)17)8-7-9(3)16;1-2-4-6-5-3-1;1-2;/h11-12H,1,5-8H2,2-4H3,(H2,14,15,18);1-5H;1-2H3;/q2*-1;;
InChIKeyWXQYWVMOPZDQSA-UHFFFAOYSA-N
XLogP4.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium?
The IUPAC name of benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium (CID 159469698) is benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium.
What is the SMILES notation for benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium?
The canonical SMILES for benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium is CC.[CH2-]CC(CC)NC(=O)NC(CCC(C)=O)C(C)=O.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium?
The InChIKey is WXQYWVMOPZDQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O3.C6H5.C2H6.Y/c1-5-11(6-2)14-13(18)15-12(10(4)17)8-7-9(3)16;1-2-4-6-5-3-1;1-2;/h11-12H,1,5-8H2,2-4H3,(H2,14,15,18);1-5H;1-2H3;/q2*-1;;.
What are the key properties of benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium?
benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium has a molecular weight of 451.42 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-(2,6-dioxoheptan-3-yl)-3-pentan-3-ylurea;ethane;yttrium is sourced from PubChem (CID 159469698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).