bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate

C25H18N2O9 — CID 71516881

IUPACbis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(C(C)=O)cc2N=O)cc1C(=O)Oc1ccc(C(C)=O)cc1N=O
InChIInChI=1S/C25H18N2O9/c1-13(28)15-4-8-22(19(11-15)26-32)35-24(30)17-6-7-21(34-3)18(10-17)25(31)36-23-9-5-16(14(2)29)12-20(23)27-33/h4-12H,1-3H3
InChIKeyCEXCABUXFDEISV-UHFFFAOYSA-N
MW490.42 g/mol
LogP5.33
Rot. Bonds9

About bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate

bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate (PubChem CID 71516881) has the molecular formula C25H18N2O9 and a molecular weight of 490.42 g/mol. Its IUPAC name is bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate
PubChem CID71516881
Molecular FormulaC25H18N2O9
Molecular Weight490.42 g/mol
Exact Mass490.10
IUPAC Namebis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(C(C)=O)cc2N=O)cc1C(=O)Oc1ccc(C(C)=O)cc1N=O
InChIInChI=1S/C25H18N2O9/c1-13(28)15-4-8-22(19(11-15)26-32)35-24(30)17-6-7-21(34-3)18(10-17)25(31)36-23-9-5-16(14(2)29)12-20(23)27-33/h4-12H,1-3H3
InChIKeyCEXCABUXFDEISV-UHFFFAOYSA-N
XLogP5.33
TPSA154.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
1-(3-isothiocyanato-4-methoxyphenyl)ethanone
CID 124706052
bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate
CID 141301594
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 175261100
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662

Frequently Asked Questions

What is the IUPAC name of bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate (CID 71516881) is bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate is COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2N=O)cc1C(=O)Oc1ccc(C(C)=O)cc1N=O.
What is the InChIKey of bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate?
The InChIKey is CEXCABUXFDEISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O9/c1-13(28)15-4-8-22(19(11-15)26-32)35-24(30)17-6-7-21(34-3)18(10-17)25(31)36-23-9-5-16(14(2)29)12-20(23)27-33/h4-12H,1-3H3.
What are the key properties of bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate?
bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate has a molecular weight of 490.42 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-acetyl-2-nitrosophenyl) 4-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 71516881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).