ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate

C21H23F2NO3 — CID 154721084

IUPACethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(=O)CC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23F2NO3/c1-3-19(25)24-18(14-21(22,23)20(26)27-4-2)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H,24,25)
InChIKeyAGBKGYRMWCTIAJ-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.51
Rot. Bonds8

About ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate

ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate (PubChem CID 154721084) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate
PubChem CID154721084
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nameethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(=O)CC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23F2NO3/c1-3-19(25)24-18(14-21(22,23)20(26)27-4-2)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H,24,25)
InChIKeyAGBKGYRMWCTIAJ-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10386927
4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607853
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
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(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
2-Oxo-2-((1-phenylethyl)amino)ethyl 2-([1,1'-biphenyl]-4-yl)acetate
CID 4567678
methyl (2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
CID 26705259
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
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CID 127040583

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate?
The IUPAC name of ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate (CID 154721084) is ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate is CCOC(=O)C(F)(F)CC(NC(=O)CC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate?
The InChIKey is AGBKGYRMWCTIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-3-19(25)24-18(14-21(22,23)20(26)27-4-2)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate?
ethyl 2,2-difluoro-4-(4-phenylphenyl)-4-(propanoylamino)butanoate has a molecular weight of 375.42 g/mol, XLogP of 4.51, 8 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-(4-phenylphenyl)-4-(propanoylamino)butanoate is sourced from PubChem (CID 154721084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).