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

C21H20O6 — CID 632713

IUPACethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20O6/c1-4-27-18(22)12-21(13-9-10-16(25-2)17(11-13)26-3)19(23)14-7-5-6-8-15(14)20(21)24/h5-11H,4,12H2,1-3H3
InChIKeyYSVHPRBZNNADQG-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate (PubChem CID 632713) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate
PubChem CID632713
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Nameethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20O6/c1-4-27-18(22)12-21(13-9-10-16(25-2)17(11-13)26-3)19(23)14-7-5-6-8-15(14)20(21)24/h5-11H,4,12H2,1-3H3
InChIKeyYSVHPRBZNNADQG-UHFFFAOYSA-N
XLogP2.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate (CID 632713) is ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate is CCOC(=O)CC1(c2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate?
The InChIKey is YSVHPRBZNNADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-4-27-18(22)12-21(13-9-10-16(25-2)17(11-13)26-3)19(23)14-7-5-6-8-15(14)20(21)24/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate?
ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate has a molecular weight of 368.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethoxyphenyl)-1,3-dioxoinden-2-yl]acetate is sourced from PubChem (CID 632713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).