methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate

C27H22O3 — CID 20693171

IUPACmethyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2(C3=CCc4ccccc43)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C27H22O3/c1-30-26(29)20-12-10-18(11-13-20)16-27(17-21-7-3-5-9-23(21)25(27)28)24-15-14-19-6-2-4-8-22(19)24/h2-13,15H,14,16-17H2,1H3
InChIKeyQIUCWZRGEKUTDU-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.08
Rot. Bonds4

About methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate

methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate (PubChem CID 20693171) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate
PubChem CID20693171
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Namemethyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2(C3=CCc4ccccc43)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C27H22O3/c1-30-26(29)20-12-10-18(11-13-20)16-27(17-21-7-3-5-9-23(21)25(27)28)24-15-14-19-6-2-4-8-22(19)24/h2-13,15H,14,16-17H2,1H3
InChIKeyQIUCWZRGEKUTDU-UHFFFAOYSA-N
XLogP5.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate (CID 20693171) is methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate is COC(=O)c1ccc(CC2(C3=CCc4ccccc43)Cc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate?
The InChIKey is QIUCWZRGEKUTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-30-26(29)20-12-10-18(11-13-20)16-27(17-21-7-3-5-9-23(21)25(27)28)24-15-14-19-6-2-4-8-22(19)24/h2-13,15H,14,16-17H2,1H3.
What are the key properties of methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate?
methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate has a molecular weight of 394.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]methyl]benzoate is sourced from PubChem (CID 20693171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).