N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide

C28H32F2N2O4 — CID 19434867

IUPACN-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide
SMILESCCc1cc(-c2cc(=O)c3c(NC(=O)C(C)(C)C)c(F)c(C)c(F)c3o2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C28H32F2N2O4/c1-9-15-12-16(10-11-17(15)31-25(34)27(3,4)5)19-13-18(33)20-23(32-26(35)28(6,7)8)21(29)14(2)22(30)24(20)36-19/h10-13H,9H2,1-8H3,(H,31,34)(H,32,35)
InChIKeyRAVJUYIYNLXUAE-UHFFFAOYSA-N
MW498.57 g/mol
LogP6.58
Rot. Bonds4

About N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide

N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide (PubChem CID 19434867) has the molecular formula C28H32F2N2O4 and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide
PubChem CID19434867
Molecular FormulaC28H32F2N2O4
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC NameN-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide
SMILESCCc1cc(-c2cc(=O)c3c(NC(=O)C(C)(C)C)c(F)c(C)c(F)c3o2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C28H32F2N2O4/c1-9-15-12-16(10-11-17(15)31-25(34)27(3,4)5)19-13-18(33)20-23(32-26(35)28(6,7)8)21(29)14(2)22(30)24(20)36-19/h10-13H,9H2,1-8H3,(H,31,34)(H,32,35)
InChIKeyRAVJUYIYNLXUAE-UHFFFAOYSA-N
XLogP6.58
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide (CID 19434867) is N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide is CCc1cc(-c2cc(=O)c3c(NC(=O)C(C)(C)C)c(F)c(C)c(F)c3o2)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide?
The InChIKey is RAVJUYIYNLXUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O4/c1-9-15-12-16(10-11-17(15)31-25(34)27(3,4)5)19-13-18(33)20-23(32-26(35)28(6,7)8)21(29)14(2)22(30)24(20)36-19/h10-13H,9H2,1-8H3,(H,31,34)(H,32,35).
What are the key properties of N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide?
N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide has a molecular weight of 498.57 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19434867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).