ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate

C22H25F2NO3 — CID 155510282

IUPACethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)CC(C)(C(=O)Nc1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H25F2NO3/c1-5-28-20(27)22(23,24)14-21(4,17-10-6-15(2)7-11-17)19(26)25-18-12-8-16(3)9-13-18/h6-13H,5,14H2,1-4H3,(H,25,26)
InChIKeyGKCAYAVLAMFNIA-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.79
Rot. Bonds7

About ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate

ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate (PubChem CID 155510282) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate
PubChem CID155510282
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Nameethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)CC(C)(C(=O)Nc1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H25F2NO3/c1-5-28-20(27)22(23,24)14-21(4,17-10-6-15(2)7-11-17)19(26)25-18-12-8-16(3)9-13-18/h6-13H,5,14H2,1-4H3,(H,25,26)
InChIKeyGKCAYAVLAMFNIA-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate?
The IUPAC name of ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate (CID 155510282) is ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate is CCOC(=O)C(F)(F)CC(C)(C(=O)Nc1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate?
The InChIKey is GKCAYAVLAMFNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-5-28-20(27)22(23,24)14-21(4,17-10-6-15(2)7-11-17)19(26)25-18-12-8-16(3)9-13-18/h6-13H,5,14H2,1-4H3,(H,25,26).
What are the key properties of ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate?
ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate has a molecular weight of 389.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-methyl-5-(4-methylanilino)-4-(4-methylphenyl)-5-oxopentanoate is sourced from PubChem (CID 155510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).