3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one

C21H20F2N2O2 — CID 44565904

IUPAC3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C21H20F2N2O2/c1-11(26)16-19(27)17-14(22)9-10-15(23)18(17)25-20(16)24-13-7-5-12(6-8-13)21(2,3)4/h5-10H,1-4H3,(H2,24,25,27)
InChIKeySUVKDTBENLRJBS-UHFFFAOYSA-N
MW370.40 g/mol
LogP5.05
Rot. Bonds3

About 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one

3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one (PubChem CID 44565904) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one
PubChem CID44565904
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C21H20F2N2O2/c1-11(26)16-19(27)17-14(22)9-10-15(23)18(17)25-20(16)24-13-7-5-12(6-8-13)21(2,3)4/h5-10H,1-4H3,(H2,24,25,27)
InChIKeySUVKDTBENLRJBS-UHFFFAOYSA-N
XLogP5.05
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one (CID 44565904) is 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one is CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(F)ccc(F)c2c1=O.
What is the InChIKey of 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one?
The InChIKey is SUVKDTBENLRJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c1-11(26)16-19(27)17-14(22)9-10-15(23)18(17)25-20(16)24-13-7-5-12(6-8-13)21(2,3)4/h5-10H,1-4H3,(H2,24,25,27).
What are the key properties of 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one?
3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one has a molecular weight of 370.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-tert-butylanilino)-5,8-difluoro-1H-quinolin-4-one is sourced from PubChem (CID 44565904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).