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

C24H24ClF3N2O3 — CID 19434948

IUPACN-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCCCl)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C24H24ClF3N2O3/c1-24(2,3)23(32)30-17-7-6-13(10-14(17)26)19-12-18(31)20-21(29-9-5-4-8-25)15(27)11-16(28)22(20)33-19/h6-7,10-12,29H,4-5,8-9H2,1-3H3,(H,30,32)
InChIKeyJYRYGTATTHPQIF-UHFFFAOYSA-N
MW480.91 g/mol
LogP6.29
Rot. Bonds7

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

N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 19434948) has the molecular formula C24H24ClF3N2O3 and a molecular weight of 480.91 g/mol. Its IUPAC name is N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID19434948
Molecular FormulaC24H24ClF3N2O3
Molecular Weight480.91 g/mol
Exact Mass480.14
IUPAC NameN-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCCCl)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C24H24ClF3N2O3/c1-24(2,3)23(32)30-17-7-6-13(10-14(17)26)19-12-18(31)20-21(29-9-5-4-8-25)15(27)11-16(28)22(20)33-19/h6-7,10-12,29H,4-5,8-9H2,1-3H3,(H,30,32)
InChIKeyJYRYGTATTHPQIF-UHFFFAOYSA-N
XLogP6.29
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 56.29
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-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide (CID 19434948) is N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NCCCCCl)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is JYRYGTATTHPQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3/c1-24(2,3)23(32)30-17-7-6-13(10-14(17)26)19-12-18(31)20-21(29-9-5-4-8-25)15(27)11-16(28)22(20)33-19/h6-7,10-12,29H,4-5,8-9H2,1-3H3,(H,30,32).
What are the key properties of N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide?
N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 480.91 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).