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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Related Compounds

2-[(4-butylphenyl)methyl]-2-phenacylindene-1,3-dione
CID 2293081
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
ethyl 2-(3-oxo-2-phenyl-1H-indol-2-yl)acetate
CID 122364960
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate
CID 102511281
ethyl 2-[(2S)-2-ethyl-6-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477298

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).