3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid

C26H26FNO3 — CID 23157392

IUPAC3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid
SMILESCc1cccc(C)c1Oc1cccc2c1CCC2Nc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C26H26FNO3/c1-16-5-3-6-17(2)26(16)31-24-8-4-7-20-21(24)12-13-23(20)28-19-11-9-18(22(27)15-19)10-14-25(29)30/h3-9,11,15,23,28H,10,12-14H2,1-2H3,(H,29,30)
InChIKeyCKDTWSIHASHQJO-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.35
Rot. Bonds7

About 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid

3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid (PubChem CID 23157392) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid
PubChem CID23157392
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid
SMILESCc1cccc(C)c1Oc1cccc2c1CCC2Nc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C26H26FNO3/c1-16-5-3-6-17(2)26(16)31-24-8-4-7-20-21(24)12-13-23(20)28-19-11-9-18(22(27)15-19)10-14-25(29)30/h3-9,11,15,23,28H,10,12-14H2,1-2H3,(H,29,30)
InChIKeyCKDTWSIHASHQJO-UHFFFAOYSA-N
XLogP6.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid (CID 23157392) is 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid is Cc1cccc(C)c1Oc1cccc2c1CCC2Nc1ccc(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid?
The InChIKey is CKDTWSIHASHQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-16-5-3-6-17(2)26(16)31-24-8-4-7-20-21(24)12-13-23(20)28-19-11-9-18(22(27)15-19)10-14-25(29)30/h3-9,11,15,23,28H,10,12-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid?
3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid has a molecular weight of 419.50 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 23157392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).