ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate

C21H20O4 — CID 790489

IUPACethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
SMILESCCOC(=O)CC1(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20O4/c1-3-25-18(22)13-21(12-15-10-8-14(2)9-11-15)19(23)16-6-4-5-7-17(16)20(21)24/h4-11H,3,12-13H2,1-2H3
InChIKeyFYCLBPACFAPHFQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.56
Rot. Bonds5

About ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate

ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate (PubChem CID 790489) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
PubChem CID790489
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
SMILESCCOC(=O)CC1(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20O4/c1-3-25-18(22)13-21(12-15-10-8-14(2)9-11-15)19(23)16-6-4-5-7-17(16)20(21)24/h4-11H,3,12-13H2,1-2H3
InChIKeyFYCLBPACFAPHFQ-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.56
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 ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate (CID 790489) is ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate is CCOC(=O)CC1(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate?
The InChIKey is FYCLBPACFAPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-3-25-18(22)13-21(12-15-10-8-14(2)9-11-15)19(23)16-6-4-5-7-17(16)20(21)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate?
ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate has a molecular weight of 336.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate is sourced from PubChem (CID 790489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).