benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate

C24H27F2NO3 — CID 70306702

IUPACbenzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate
SMILESC=CC(C)C(F)(F)C(=O)C(CCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C24H27F2NO3/c1-3-18(2)24(25,26)23(29)21(15-14-19-10-6-4-7-11-19)27-16-22(28)30-17-20-12-8-5-9-13-20/h3-13,18,21,27H,1,14-17H2,2H3
InChIKeyAHEVPVIZLXAJSV-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.35
Rot. Bonds12

About benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate

benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate (PubChem CID 70306702) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate
PubChem CID70306702
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Namebenzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate
SMILESC=CC(C)C(F)(F)C(=O)C(CCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C24H27F2NO3/c1-3-18(2)24(25,26)23(29)21(15-14-19-10-6-4-7-11-19)27-16-22(28)30-17-20-12-8-5-9-13-20/h3-13,18,21,27H,1,14-17H2,2H3
InChIKeyAHEVPVIZLXAJSV-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate?
The IUPAC name of benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate (CID 70306702) is benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate.
What is the SMILES notation for benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate?
The canonical SMILES for benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate is C=CC(C)C(F)(F)C(=O)C(CCc1ccccc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate?
The InChIKey is AHEVPVIZLXAJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-3-18(2)24(25,26)23(29)21(15-14-19-10-6-4-7-11-19)27-16-22(28)30-17-20-12-8-5-9-13-20/h3-13,18,21,27H,1,14-17H2,2H3.
What are the key properties of benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate?
benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate has a molecular weight of 415.48 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5,5-difluoro-6-methyl-4-oxo-1-phenyloct-7-en-3-yl)amino]acetate is sourced from PubChem (CID 70306702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).