3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide

C28H27F2N3O5 — CID 24880413

IUPAC3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
SMILESNC(=O)c1cccc(C(F)(F)COc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C28H27F2N3O5/c29-28(30,19-3-1-2-18(14-19)27(31)37)16-38-20-6-4-17(5-7-20)12-13-32-15-24(35)21-8-10-23(34)26-22(21)9-11-25(36)33-26/h1-11,14,24,32,34-35H,12-13,15-16H2,(H2,31,37)(H,33,36)
InChIKeyXRDHGXHLSKWAMH-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.37
Rot. Bonds11

About 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide

3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide (PubChem CID 24880413) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
PubChem CID24880413
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
IUPAC Name3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
SMILESNC(=O)c1cccc(C(F)(F)COc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C28H27F2N3O5/c29-28(30,19-3-1-2-18(14-19)27(31)37)16-38-20-6-4-17(5-7-20)12-13-32-15-24(35)21-8-10-23(34)26-22(21)9-11-25(36)33-26/h1-11,14,24,32,34-35H,12-13,15-16H2,(H2,31,37)(H,33,36)
InChIKeyXRDHGXHLSKWAMH-UHFFFAOYSA-N
XLogP3.37
TPSA137.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
The IUPAC name of 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide (CID 24880413) is 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide is NC(=O)c1cccc(C(F)(F)COc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1.
What is the InChIKey of 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
The InChIKey is XRDHGXHLSKWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c29-28(30,19-3-1-2-18(14-19)27(31)37)16-38-20-6-4-17(5-7-20)12-13-32-15-24(35)21-8-10-23(34)26-22(21)9-11-25(36)33-26/h1-11,14,24,32,34-35H,12-13,15-16H2,(H2,31,37)(H,33,36).
What are the key properties of 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide has a molecular weight of 523.54 g/mol, XLogP of 3.37, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide is sourced from PubChem (CID 24880413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).