ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate

C23H24O4 — CID 2837105

IUPACethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate
SMILESCCCc1ccc(CC2(CC(=O)OCC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24O4/c1-3-7-16-10-12-17(13-11-16)14-23(15-20(24)27-4-2)21(25)18-8-5-6-9-19(18)22(23)26/h5-6,8-13H,3-4,7,14-15H2,1-2H3
InChIKeyIISQSHKTDDOTQF-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.20
Rot. Bonds7

About ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate

ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate (PubChem CID 2837105) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate
PubChem CID2837105
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Nameethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate
SMILESCCCc1ccc(CC2(CC(=O)OCC)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24O4/c1-3-7-16-10-12-17(13-11-16)14-23(15-20(24)27-4-2)21(25)18-8-5-6-9-19(18)22(23)26/h5-6,8-13H,3-4,7,14-15H2,1-2H3
InChIKeyIISQSHKTDDOTQF-UHFFFAOYSA-N
XLogP4.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.20
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-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate?
The IUPAC name of ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate (CID 2837105) is ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate?
The canonical SMILES for ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate is CCCc1ccc(CC2(CC(=O)OCC)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate?
The InChIKey is IISQSHKTDDOTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-3-7-16-10-12-17(13-11-16)14-23(15-20(24)27-4-2)21(25)18-8-5-6-9-19(18)22(23)26/h5-6,8-13H,3-4,7,14-15H2,1-2H3.
What are the key properties of ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate?
ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate has a molecular weight of 364.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-dioxo-2-[(4-propylphenyl)methyl]inden-2-yl]acetate is sourced from PubChem (CID 2837105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).