methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate

C18H17NO6 — CID 13477610

IUPACmethyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIInChI=1S/C18H17NO6/c1-11(20)15-7-6-14(9-16(15)21)25-10-12-4-3-5-13(8-12)19-17(22)18(23)24-2/h3-9,21H,10H2,1-2H3,(H,19,22)
InChIKeyWHWAIHZFCGAMMH-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate

methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate (PubChem CID 13477610) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate
PubChem CID13477610
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Namemethyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1
InChIInChI=1S/C18H17NO6/c1-11(20)15-7-6-14(9-16(15)21)25-10-12-4-3-5-13(8-12)19-17(22)18(23)24-2/h3-9,21H,10H2,1-2H3,(H,19,22)
InChIKeyWHWAIHZFCGAMMH-UHFFFAOYSA-N
XLogP2.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate (CID 13477610) is methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1cccc(COc2ccc(C(C)=O)c(O)c2)c1.
What is the InChIKey of methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate?
The InChIKey is WHWAIHZFCGAMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(20)15-7-6-14(9-16(15)21)25-10-12-4-3-5-13(8-12)19-17(22)18(23)24-2/h3-9,21H,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate?
methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate has a molecular weight of 343.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-acetyl-3-hydroxyphenoxy)methyl]anilino]-2-oxoacetate is sourced from PubChem (CID 13477610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).