3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

C26H25FO4 — CID 143426838

IUPAC3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCOc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C26H25FO4/c1-2-30-21-10-12-24(27)23(16-21)19-6-11-22-18(15-19)7-13-25(22)31-20-8-3-17(4-9-20)5-14-26(28)29/h3-4,6,8-12,15-16,25H,2,5,7,13-14H2,1H3,(H,28,29)
InChIKeyJOYLJVQRFIPMGB-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.97
Rot. Bonds8

About 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 143426838) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID143426838
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCOc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C26H25FO4/c1-2-30-21-10-12-24(27)23(16-21)19-6-11-22-18(15-19)7-13-25(22)31-20-8-3-17(4-9-20)5-14-26(28)29/h3-4,6,8-12,15-16,25H,2,5,7,13-14H2,1H3,(H,28,29)
InChIKeyJOYLJVQRFIPMGB-UHFFFAOYSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 143426838) is 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCOc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is JOYLJVQRFIPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-2-30-21-10-12-24(27)23(16-21)19-6-11-22-18(15-19)7-13-25(22)31-20-8-3-17(4-9-20)5-14-26(28)29/h3-4,6,8-12,15-16,25H,2,5,7,13-14H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 420.48 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(5-ethoxy-2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 143426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).