methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate

C18H14O4 — CID 754873

IUPACmethyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate
SMILESCOC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O4/c1-22-15(19)11-18(12-7-3-2-4-8-12)16(20)13-9-5-6-10-14(13)17(18)21/h2-10H,11H2,1H3
InChIKeyLSLYZYBIGSKFKL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate

methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate (PubChem CID 754873) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate
PubChem CID754873
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Namemethyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate
SMILESCOC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O4/c1-22-15(19)11-18(12-7-3-2-4-8-12)16(20)13-9-5-6-10-14(13)17(18)21/h2-10H,11H2,1H3
InChIKeyLSLYZYBIGSKFKL-UHFFFAOYSA-N
XLogP2.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.57
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-(1,3-dioxo-2-phenylinden-2-yl)acetate?
The IUPAC name of methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate (CID 754873) is methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate is COC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate?
The InChIKey is LSLYZYBIGSKFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-22-15(19)11-18(12-7-3-2-4-8-12)16(20)13-9-5-6-10-14(13)17(18)21/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate?
methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate has a molecular weight of 294.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate is sourced from PubChem (CID 754873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).