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

C27H30F2N2O3 — CID 59988579

IUPACethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CCN3CCCC3)cc21
InChIInChI=1S/C27H30F2N2O3/c1-2-34-26(33)18-31-21(10-9-20-6-5-7-23(28)27(20)29)17-25(32)22-11-8-19(16-24(22)31)12-15-30-13-3-4-14-30/h5-8,11,16-17H,2-4,9-10,12-15,18H2,1H3
InChIKeyYCCVGBMATRIOFP-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.27
Rot. Bonds9

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

ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate (PubChem CID 59988579) has the molecular formula C27H30F2N2O3 and a molecular weight of 468.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate
PubChem CID59988579
Molecular FormulaC27H30F2N2O3
Molecular Weight468.54 g/mol
Exact Mass468.22
IUPAC Nameethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CCN3CCCC3)cc21
InChIInChI=1S/C27H30F2N2O3/c1-2-34-26(33)18-31-21(10-9-20-6-5-7-23(28)27(20)29)17-25(32)22-11-8-19(16-24(22)31)12-15-30-13-3-4-14-30/h5-8,11,16-17H,2-4,9-10,12-15,18H2,1H3
InChIKeyYCCVGBMATRIOFP-UHFFFAOYSA-N
XLogP4.27
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate (CID 59988579) is ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate is CCOC(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CCN3CCCC3)cc21.
What is the InChIKey of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate?
The InChIKey is YCCVGBMATRIOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O3/c1-2-34-26(33)18-31-21(10-9-20-6-5-7-23(28)27(20)29)17-25(32)22-11-8-19(16-24(22)31)12-15-30-13-3-4-14-30/h5-8,11,16-17H,2-4,9-10,12-15,18H2,1H3.
What are the key properties of ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate?
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate has a molecular weight of 468.54 g/mol, XLogP of 4.27, 9 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-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate is sourced from PubChem (CID 59988579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).