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

C28H30FNO3 — CID 23157249

IUPACethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC2CCc3c(Oc4c(C)cccc4C)cccc32)cc1F
InChIInChI=1S/C28H30FNO3/c1-4-32-27(31)16-12-20-11-13-21(17-24(20)29)30-25-15-14-23-22(25)9-6-10-26(23)33-28-18(2)7-5-8-19(28)3/h5-11,13,17,25,30H,4,12,14-16H2,1-3H3
InChIKeyUYAMNSSDRUROSU-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.83
Rot. Bonds8

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

ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate (PubChem CID 23157249) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate
PubChem CID23157249
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Nameethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC2CCc3c(Oc4c(C)cccc4C)cccc32)cc1F
InChIInChI=1S/C28H30FNO3/c1-4-32-27(31)16-12-20-11-13-21(17-24(20)29)30-25-15-14-23-22(25)9-6-10-26(23)33-28-18(2)7-5-8-19(28)3/h5-11,13,17,25,30H,4,12,14-16H2,1-3H3
InChIKeyUYAMNSSDRUROSU-UHFFFAOYSA-N
XLogP6.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate (CID 23157249) is ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(NC2CCc3c(Oc4c(C)cccc4C)cccc32)cc1F.
What is the InChIKey of ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
The InChIKey is UYAMNSSDRUROSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-4-32-27(31)16-12-20-11-13-21(17-24(20)29)30-25-15-14-23-22(25)9-6-10-26(23)33-28-18(2)7-5-8-19(28)3/h5-11,13,17,25,30H,4,12,14-16H2,1-3H3.
What are the key properties of ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate has a molecular weight of 447.55 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-(2,6-dimethylphenoxy)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 23157249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).