2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one

C45H42F4N4O — CID 174526624

IUPAC2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one
SMILES[H]/N=C(\CCC)c1ccc2nc(C)c(C(CF)C(=O)C(CF)c3c(C)nc4ccc(/C(CCC)=N/[H])cc4c3-c3ccc(F)cc3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C45H42F4N4O/c1-5-7-37(50)29-13-19-39-33(21-29)43(27-9-15-31(48)16-10-27)41(25(3)52-39)35(23-46)45(54)36(24-47)42-26(4)53-40-20-14-30(38(51)8-6-2)22-34(40)44(42)28-11-17-32(49)18-12-28/h9-22,35-36,50-51H,5-8,23-24H2,1-4H3/b50-37+,51-38+
InChIKeyBLFWWZAFLXLKCR-MCAWISLWSA-N
MW730.85 g/mol
LogP11.72
Rot. Bonds14

About 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one

2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one (PubChem CID 174526624) has the molecular formula C45H42F4N4O and a molecular weight of 730.85 g/mol. Its IUPAC name is 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one.

Molecular Properties

Compound Name2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one
PubChem CID174526624
Molecular FormulaC45H42F4N4O
Molecular Weight730.85 g/mol
Exact Mass730.33
IUPAC Name2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one
SMILES[H]/N=C(\CCC)c1ccc2nc(C)c(C(CF)C(=O)C(CF)c3c(C)nc4ccc(/C(CCC)=N/[H])cc4c3-c3ccc(F)cc3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C45H42F4N4O/c1-5-7-37(50)29-13-19-39-33(21-29)43(27-9-15-31(48)16-10-27)41(25(3)52-39)35(23-46)45(54)36(24-47)42-26(4)53-40-20-14-30(38(51)8-6-2)22-34(40)44(42)28-11-17-32(49)18-12-28/h9-22,35-36,50-51H,5-8,23-24H2,1-4H3/b50-37+,51-38+
InChIKeyBLFWWZAFLXLKCR-MCAWISLWSA-N
XLogP11.72
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.85
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one?
The IUPAC name of 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one (CID 174526624) is 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one.
What is the SMILES notation for 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one?
The canonical SMILES for 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one is [H]/N=C(\CCC)c1ccc2nc(C)c(C(CF)C(=O)C(CF)c3c(C)nc4ccc(/C(CCC)=N/[H])cc4c3-c3ccc(F)cc3)c(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one?
The InChIKey is BLFWWZAFLXLKCR-MCAWISLWSA-N. The full InChI is InChI=1S/C45H42F4N4O/c1-5-7-37(50)29-13-19-39-33(21-29)43(27-9-15-31(48)16-10-27)41(25(3)52-39)35(23-46)45(54)36(24-47)42-26(4)53-40-20-14-30(38(51)8-6-2)22-34(40)44(42)28-11-17-32(49)18-12-28/h9-22,35-36,50-51H,5-8,23-24H2,1-4H3/b50-37+,51-38+.
What are the key properties of 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one?
2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one has a molecular weight of 730.85 g/mol, XLogP of 11.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[6-butanimidoyl-4-(4-fluorophenyl)-2-methylquinolin-3-yl]-1,5-difluoropentan-3-one is sourced from PubChem (CID 174526624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).