methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate

C22H16O4 — CID 911052

IUPACmethyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate
SMILESCOC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16O4/c1-26-19(23)13-22(18-12-6-8-14-7-2-3-9-15(14)18)20(24)16-10-4-5-11-17(16)21(22)25/h2-12H,13H2,1H3
InChIKeyGSNJBINZDZXIGI-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.72
Rot. Bonds3

About methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate

methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate (PubChem CID 911052) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate
PubChem CID911052
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Namemethyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate
SMILESCOC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16O4/c1-26-19(23)13-22(18-12-6-8-14-7-2-3-9-15(14)18)20(24)16-10-4-5-11-17(16)21(22)25/h2-12H,13H2,1H3
InChIKeyGSNJBINZDZXIGI-UHFFFAOYSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate?
The IUPAC name of methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate (CID 911052) is methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate?
The canonical SMILES for methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate is COC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate?
The InChIKey is GSNJBINZDZXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-26-19(23)13-22(18-12-6-8-14-7-2-3-9-15(14)18)20(24)16-10-4-5-11-17(16)21(22)25/h2-12H,13H2,1H3.
What are the key properties of methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate?
methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate has a molecular weight of 344.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-naphthalen-1-yl-1,3-dioxoinden-2-yl)acetate is sourced from PubChem (CID 911052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).