methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate

C18H16O3 — CID 22173314

IUPACmethyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cccc3c2C(=O)C(C)C3)c1
InChIInChI=1S/C18H16O3/c1-11-9-13-6-4-8-15(16(13)17(11)19)12-5-3-7-14(10-12)18(20)21-2/h3-8,10-11H,9H2,1-2H3
InChIKeyACJLXRBKQJZRLK-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.52
Rot. Bonds2

About methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate

methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate (PubChem CID 22173314) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate
PubChem CID22173314
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cccc3c2C(=O)C(C)C3)c1
InChIInChI=1S/C18H16O3/c1-11-9-13-6-4-8-15(16(13)17(11)19)12-5-3-7-14(10-12)18(20)21-2/h3-8,10-11H,9H2,1-2H3
InChIKeyACJLXRBKQJZRLK-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate?
The IUPAC name of methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate (CID 22173314) is methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate.
What is the SMILES notation for methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate?
The canonical SMILES for methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate is COC(=O)c1cccc(-c2cccc3c2C(=O)C(C)C3)c1.
What is the InChIKey of methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate?
The InChIKey is ACJLXRBKQJZRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-11-9-13-6-4-8-15(16(13)17(11)19)12-5-3-7-14(10-12)18(20)21-2/h3-8,10-11H,9H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate?
methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate has a molecular weight of 280.32 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-3-oxo-1,2-dihydroinden-4-yl)benzoate is sourced from PubChem (CID 22173314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).