dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate

C26H25IO5 — CID 140661152

IUPACdimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C(C)(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H25IO5/c1-25(26(2,23(29)31-3)24(30)32-4,16-22(28)18-10-13-21(27)14-11-18)20-12-9-17-7-5-6-8-19(17)15-20/h5-15H,16H2,1-4H3
InChIKeyYNKQVZZKLKRBIV-UHFFFAOYSA-N
MW544.39 g/mol
LogP5.33
Rot. Bonds7

About dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate

dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate (PubChem CID 140661152) has the molecular formula C26H25IO5 and a molecular weight of 544.39 g/mol. Its IUPAC name is dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate
PubChem CID140661152
Molecular FormulaC26H25IO5
Molecular Weight544.39 g/mol
Exact Mass544.07
IUPAC Namedimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C(C)(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H25IO5/c1-25(26(2,23(29)31-3)24(30)32-4,16-22(28)18-10-13-21(27)14-11-18)20-12-9-17-7-5-6-8-19(17)15-20/h5-15H,16H2,1-4H3
InChIKeyYNKQVZZKLKRBIV-UHFFFAOYSA-N
XLogP5.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate (CID 140661152) is dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate is COC(=O)C(C)(C(=O)OC)C(C)(CC(=O)c1ccc(I)cc1)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate?
The InChIKey is YNKQVZZKLKRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IO5/c1-25(26(2,23(29)31-3)24(30)32-4,16-22(28)18-10-13-21(27)14-11-18)20-12-9-17-7-5-6-8-19(17)15-20/h5-15H,16H2,1-4H3.
What are the key properties of dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate?
dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate has a molecular weight of 544.39 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(4-iodophenyl)-2-naphthalen-2-yl-4-oxobutan-2-yl]-2-methylpropanedioate is sourced from PubChem (CID 140661152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).