propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate

C20H16F2N2O4 — CID 39850297

IUPACpropan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2c[nH]c3cc(F)cc(F)c3c2=O)cc1
InChIInChI=1S/C20H16F2N2O4/c1-10(2)28-20(27)11-3-5-13(6-4-11)24-19(26)14-9-23-16-8-12(21)7-15(22)17(16)18(14)25/h3-10H,1-2H3,(H,23,25)(H,24,26)
InChIKeyKPVKYLRSMSEAAM-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.62
Rot. Bonds4

About propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate

propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate (PubChem CID 39850297) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate
PubChem CID39850297
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Namepropan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2c[nH]c3cc(F)cc(F)c3c2=O)cc1
InChIInChI=1S/C20H16F2N2O4/c1-10(2)28-20(27)11-3-5-13(6-4-11)24-19(26)14-9-23-16-8-12(21)7-15(22)17(16)18(14)25/h3-10H,1-2H3,(H,23,25)(H,24,26)
InChIKeyKPVKYLRSMSEAAM-UHFFFAOYSA-N
XLogP3.62
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate (CID 39850297) is propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2c[nH]c3cc(F)cc(F)c3c2=O)cc1.
What is the InChIKey of propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
The InChIKey is KPVKYLRSMSEAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-10(2)28-20(27)11-3-5-13(6-4-11)24-19(26)14-9-23-16-8-12(21)7-15(22)17(16)18(14)25/h3-10H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate has a molecular weight of 386.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5,7-difluoro-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 39850297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).