bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate

C29H24O9 — CID 141301594

IUPACbis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)CC(C)=O)cc2)cc1C(=O)Oc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C29H24O9/c1-17(30)14-25(32)19-4-9-22(10-5-19)37-28(34)21-8-13-27(36-3)24(16-21)29(35)38-23-11-6-20(7-12-23)26(33)15-18(2)31/h4-13,16H,14-15H2,1-3H3
InChIKeyNIDABEMVFNJVKI-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.46
Rot. Bonds11

About bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate

bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate (PubChem CID 141301594) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate
PubChem CID141301594
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Namebis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)CC(C)=O)cc2)cc1C(=O)Oc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C29H24O9/c1-17(30)14-25(32)19-4-9-22(10-5-19)37-28(34)21-8-13-27(36-3)24(16-21)29(35)38-23-11-6-20(7-12-23)26(33)15-18(2)31/h4-13,16H,14-15H2,1-3H3
InChIKeyNIDABEMVFNJVKI-UHFFFAOYSA-N
XLogP4.46
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate (CID 141301594) is bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate is COc1ccc(C(=O)Oc2ccc(C(=O)CC(C)=O)cc2)cc1C(=O)Oc1ccc(C(=O)CC(C)=O)cc1.
What is the InChIKey of bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate?
The InChIKey is NIDABEMVFNJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c1-17(30)14-25(32)19-4-9-22(10-5-19)37-28(34)21-8-13-27(36-3)24(16-21)29(35)38-23-11-6-20(7-12-23)26(33)15-18(2)31/h4-13,16H,14-15H2,1-3H3.
What are the key properties of bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate?
bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate has a molecular weight of 516.50 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 141301594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).