ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate

C20H21FO3 — CID 23136317

IUPACethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC2CCc3ccccc32)c(F)c1
InChIInChI=1S/C20H21FO3/c1-2-23-20(22)12-8-14-7-10-19(17(21)13-14)24-18-11-9-15-5-3-4-6-16(15)18/h3-7,10,13,18H,2,8-9,11-12H2,1H3
InChIKeyMIBMLGQDCRLLRM-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate

ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate (PubChem CID 23136317) has the molecular formula C20H21FO3 and a molecular weight of 328.38 g/mol. Its IUPAC name is ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
PubChem CID23136317
Molecular FormulaC20H21FO3
Molecular Weight328.38 g/mol
Exact Mass328.15
IUPAC Nameethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC2CCc3ccccc32)c(F)c1
InChIInChI=1S/C20H21FO3/c1-2-23-20(22)12-8-14-7-10-19(17(21)13-14)24-18-11-9-15-5-3-4-6-16(15)18/h3-7,10,13,18H,2,8-9,11-12H2,1H3
InChIKeyMIBMLGQDCRLLRM-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate (CID 23136317) is ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OC2CCc3ccccc32)c(F)c1.
What is the InChIKey of ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate?
The InChIKey is MIBMLGQDCRLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3/c1-2-23-20(22)12-8-14-7-10-19(17(21)13-14)24-18-11-9-15-5-3-4-6-16(15)18/h3-7,10,13,18H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate?
ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate has a molecular weight of 328.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate is sourced from PubChem (CID 23136317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).