ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate

C26H28F2N2O3 — CID 59988588

IUPACethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CN3CCCC3)cc21
InChIInChI=1S/C26H28F2N2O3/c1-2-33-25(32)17-30-20(10-9-19-6-5-7-22(27)26(19)28)15-24(31)21-11-8-18(14-23(21)30)16-29-12-3-4-13-29/h5-8,11,14-15H,2-4,9-10,12-13,16-17H2,1H3
InChIKeyMYUFMBGIPLHSBK-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.22
Rot. Bonds8

About ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate

ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate (PubChem CID 59988588) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate
PubChem CID59988588
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nameethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CN3CCCC3)cc21
InChIInChI=1S/C26H28F2N2O3/c1-2-33-25(32)17-30-20(10-9-19-6-5-7-22(27)26(19)28)15-24(31)21-11-8-18(14-23(21)30)16-29-12-3-4-13-29/h5-8,11,14-15H,2-4,9-10,12-13,16-17H2,1H3
InChIKeyMYUFMBGIPLHSBK-UHFFFAOYSA-N
XLogP4.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate (CID 59988588) is ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate is CCOC(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CN3CCCC3)cc21.
What is the InChIKey of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate?
The InChIKey is MYUFMBGIPLHSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-2-33-25(32)17-30-20(10-9-19-6-5-7-22(27)26(19)28)15-24(31)21-11-8-18(14-23(21)30)16-29-12-3-4-13-29/h5-8,11,14-15H,2-4,9-10,12-13,16-17H2,1H3.
What are the key properties of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate?
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate has a molecular weight of 454.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate is sourced from PubChem (CID 59988588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).