2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one

C45H44F2N4O — CID 174526611

IUPAC2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-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-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C45H44F2N4O/c1-5-13-37(48)31-19-21-39-33(23-31)43(29-15-9-7-10-16-29)41(27(3)50-39)35(25-46)45(52)36(26-47)42-28(4)51-40-22-20-32(38(49)14-6-2)24-34(40)44(42)30-17-11-8-12-18-30/h7-12,15-24,35-36,48-49H,5-6,13-14,25-26H2,1-4H3/b48-37+,49-38+
InChIKeyBSZPFEKRSZSCNE-XWQCQBFISA-N
MW694.87 g/mol
LogP11.45
Rot. Bonds14

About 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one

2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one (PubChem CID 174526611) has the molecular formula C45H44F2N4O and a molecular weight of 694.87 g/mol. Its IUPAC name is 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one.

Molecular Properties

Compound Name2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one
PubChem CID174526611
Molecular FormulaC45H44F2N4O
Molecular Weight694.87 g/mol
Exact Mass694.35
IUPAC Name2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-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-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C45H44F2N4O/c1-5-13-37(48)31-19-21-39-33(23-31)43(29-15-9-7-10-16-29)41(27(3)50-39)35(25-46)45(52)36(26-47)42-28(4)51-40-22-20-32(38(49)14-6-2)24-34(40)44(42)30-17-11-8-12-18-30/h7-12,15-24,35-36,48-49H,5-6,13-14,25-26H2,1-4H3/b48-37+,49-38+
InChIKeyBSZPFEKRSZSCNE-XWQCQBFISA-N
XLogP11.45
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 511.45
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-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one?
The IUPAC name of 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one (CID 174526611) is 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one.
What is the SMILES notation for 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one?
The canonical SMILES for 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-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-c3ccccc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one?
The InChIKey is BSZPFEKRSZSCNE-XWQCQBFISA-N. The full InChI is InChI=1S/C45H44F2N4O/c1-5-13-37(48)31-19-21-39-33(23-31)43(29-15-9-7-10-16-29)41(27(3)50-39)35(25-46)45(52)36(26-47)42-28(4)51-40-22-20-32(38(49)14-6-2)24-34(40)44(42)30-17-11-8-12-18-30/h7-12,15-24,35-36,48-49H,5-6,13-14,25-26H2,1-4H3/b48-37+,49-38+.
What are the key properties of 2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one?
2,4-bis(6-butanimidoyl-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one has a molecular weight of 694.87 g/mol, XLogP of 11.45, 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-2-methyl-4-phenylquinolin-3-yl)-1,5-difluoropentan-3-one is sourced from PubChem (CID 174526611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).