ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate

C22H25FO3 — CID 23136381

IUPACethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC2c3ccccc3CC2(C)C)c(F)c1
InChIInChI=1S/C22H25FO3/c1-4-25-20(24)12-10-15-9-11-19(18(23)13-15)26-21-17-8-6-5-7-16(17)14-22(21,2)3/h5-9,11,13,21H,4,10,12,14H2,1-3H3
InChIKeyPELLVPHEJWLSNG-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.02
Rot. Bonds6

About ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate

ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate (PubChem CID 23136381) has the molecular formula C22H25FO3 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate
PubChem CID23136381
Molecular FormulaC22H25FO3
Molecular Weight356.44 g/mol
Exact Mass356.18
IUPAC Nameethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC2c3ccccc3CC2(C)C)c(F)c1
InChIInChI=1S/C22H25FO3/c1-4-25-20(24)12-10-15-9-11-19(18(23)13-15)26-21-17-8-6-5-7-16(17)14-22(21,2)3/h5-9,11,13,21H,4,10,12,14H2,1-3H3
InChIKeyPELLVPHEJWLSNG-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate (CID 23136381) is ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OC2c3ccccc3CC2(C)C)c(F)c1.
What is the InChIKey of ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate?
The InChIKey is PELLVPHEJWLSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO3/c1-4-25-20(24)12-10-15-9-11-19(18(23)13-15)26-21-17-8-6-5-7-16(17)14-22(21,2)3/h5-9,11,13,21H,4,10,12,14H2,1-3H3.
What are the key properties of ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate?
ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate has a molecular weight of 356.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate is sourced from PubChem (CID 23136381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).