dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium

C14H17Cl2NO4Ru — CID 59273360

IUPACdichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCCOC(=O)C(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1
InChIInChI=1S/C14H17NO4.2ClH.Ru/c1-5-18-14(17)13(16)15-11-6-7-12(10(4)8-11)19-9(2)3;;;/h4,6-9H,5H2,1-3H3,(H,15,16);2*1H;/q;;;+2/p-2
InChIKeyFQLPTVRBYCIKIL-UHFFFAOYSA-L
MW435.27 g/mol
LogP3.05
Rot. Bonds5

About dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium

dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 59273360) has the molecular formula C14H17Cl2NO4Ru and a molecular weight of 435.27 g/mol. Its IUPAC name is dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Namedichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID59273360
Molecular FormulaC14H17Cl2NO4Ru
Molecular Weight435.27 g/mol
Exact Mass434.96
IUPAC Namedichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCCOC(=O)C(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1
InChIInChI=1S/C14H17NO4.2ClH.Ru/c1-5-18-14(17)13(16)15-11-6-7-12(10(4)8-11)19-9(2)3;;;/h4,6-9H,5H2,1-3H3,(H,15,16);2*1H;/q;;;+2/p-2
InChIKeyFQLPTVRBYCIKIL-UHFFFAOYSA-L
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 59273360) is dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium is CCOC(=O)C(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1.
What is the InChIKey of dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is FQLPTVRBYCIKIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17NO4.2ClH.Ru/c1-5-18-14(17)13(16)15-11-6-7-12(10(4)8-11)19-9(2)3;;;/h4,6-9H,5H2,1-3H3,(H,15,16);2*1H;/q;;;+2/p-2.
What are the key properties of dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 435.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 59273360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).