ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate

C23H25ClF2O3 — CID 22262223

IUPACethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(CC(F)(F)C(C)C)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClF2O3/c1-4-29-22(28)20(21(27)18-6-5-7-19(24)13-18)12-16-8-10-17(11-9-16)14-23(25,26)15(2)3/h5-11,13,15,20H,4,12,14H2,1-3H3
InChIKeyNSSDVYYYPLUSBZ-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.78
Rot. Bonds9

About ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate

ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate (PubChem CID 22262223) has the molecular formula C23H25ClF2O3 and a molecular weight of 422.90 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate
PubChem CID22262223
Molecular FormulaC23H25ClF2O3
Molecular Weight422.90 g/mol
Exact Mass422.15
IUPAC Nameethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(CC(F)(F)C(C)C)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClF2O3/c1-4-29-22(28)20(21(27)18-6-5-7-19(24)13-18)12-16-8-10-17(11-9-16)14-23(25,26)15(2)3/h5-11,13,15,20H,4,12,14H2,1-3H3
InChIKeyNSSDVYYYPLUSBZ-UHFFFAOYSA-N
XLogP5.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate (CID 22262223) is ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate is CCOC(=O)C(Cc1ccc(CC(F)(F)C(C)C)cc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate?
The InChIKey is NSSDVYYYPLUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2O3/c1-4-29-22(28)20(21(27)18-6-5-7-19(24)13-18)12-16-8-10-17(11-9-16)14-23(25,26)15(2)3/h5-11,13,15,20H,4,12,14H2,1-3H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate?
ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate has a molecular weight of 422.90 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-2-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-3-oxopropanoate is sourced from PubChem (CID 22262223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).