(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate

C21H22FNO3 — CID 24555799

IUPAC(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate
SMILESCC1CC(=O)c2c(OC(=O)CCc3ccc(N(C)C)cc3)ccc(F)c21
InChIInChI=1S/C21H22FNO3/c1-13-12-17(24)21-18(10-9-16(22)20(13)21)26-19(25)11-6-14-4-7-15(8-5-14)23(2)3/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyVLLCJSBOOKAJTK-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.12
Rot. Bonds5

About (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate

(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate (PubChem CID 24555799) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate
PubChem CID24555799
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate
SMILESCC1CC(=O)c2c(OC(=O)CCc3ccc(N(C)C)cc3)ccc(F)c21
InChIInChI=1S/C21H22FNO3/c1-13-12-17(24)21-18(10-9-16(22)20(13)21)26-19(25)11-6-14-4-7-15(8-5-14)23(2)3/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyVLLCJSBOOKAJTK-UHFFFAOYSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate?
The IUPAC name of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate (CID 24555799) is (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate.
What is the SMILES notation for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate?
The canonical SMILES for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate is CC1CC(=O)c2c(OC(=O)CCc3ccc(N(C)C)cc3)ccc(F)c21.
What is the InChIKey of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate?
The InChIKey is VLLCJSBOOKAJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-13-12-17(24)21-18(10-9-16(22)20(13)21)26-19(25)11-6-14-4-7-15(8-5-14)23(2)3/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate?
(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate has a molecular weight of 355.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 3-[4-(dimethylamino)phenyl]propanoate is sourced from PubChem (CID 24555799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).