benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate

C24H27F2NO5 — CID 14888684

IUPACbenzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
SMILESCC(=O)NC(Cc1ccc(C(F)(F)C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H27F2NO5/c1-16(28)27-20(21(29)31-15-18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)24(25,26)22(30)32-23(2,3)4/h5-13,20H,14-15H2,1-4H3,(H,27,28)
InChIKeyKYVSCTVXMAELFM-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.91
Rot. Bonds8

About benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate

benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate (PubChem CID 14888684) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
PubChem CID14888684
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Namebenzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
SMILESCC(=O)NC(Cc1ccc(C(F)(F)C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H27F2NO5/c1-16(28)27-20(21(29)31-15-18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)24(25,26)22(30)32-23(2,3)4/h5-13,20H,14-15H2,1-4H3,(H,27,28)
InChIKeyKYVSCTVXMAELFM-UHFFFAOYSA-N
XLogP3.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
The IUPAC name of benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate (CID 14888684) is benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate.
What is the SMILES notation for benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
The canonical SMILES for benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate is CC(=O)NC(Cc1ccc(C(F)(F)C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
The InChIKey is KYVSCTVXMAELFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-16(28)27-20(21(29)31-15-18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)24(25,26)22(30)32-23(2,3)4/h5-13,20H,14-15H2,1-4H3,(H,27,28).
What are the key properties of benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate has a molecular weight of 447.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetamido-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate is sourced from PubChem (CID 14888684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).