N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

C23H22ClF3N2O3 — CID 19434997

IUPACN-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCCl)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C23H22ClF3N2O3/c1-23(2,3)22(31)29-16-6-5-12(9-13(16)25)18-11-17(30)19-20(28-8-4-7-24)14(26)10-15(27)21(19)32-18/h5-6,9-11,28H,4,7-8H2,1-3H3,(H,29,31)
InChIKeyXCTKZFHULXNRMB-UHFFFAOYSA-N
MW466.89 g/mol
LogP5.90
Rot. Bonds6

About N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide

N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 19434997) has the molecular formula C23H22ClF3N2O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID19434997
Molecular FormulaC23H22ClF3N2O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC NameN-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCCl)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C23H22ClF3N2O3/c1-23(2,3)22(31)29-16-6-5-12(9-13(16)25)18-11-17(30)19-20(28-8-4-7-24)14(26)10-15(27)21(19)32-18/h5-6,9-11,28H,4,7-8H2,1-3H3,(H,29,31)
InChIKeyXCTKZFHULXNRMB-UHFFFAOYSA-N
XLogP5.90
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (CID 19434997) is N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCCl)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is XCTKZFHULXNRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3/c1-23(2,3)22(31)29-16-6-5-12(9-13(16)25)18-11-17(30)19-20(28-8-4-7-24)14(26)10-15(27)21(19)32-18/h5-6,9-11,28H,4,7-8H2,1-3H3,(H,29,31).
What are the key properties of N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 466.89 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).