ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate

C23H25ClF2O3 — CID 22262034

IUPACethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)C(C)(C)C)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClF2O3/c1-5-29-21(28)19(20(27)16-7-6-8-18(24)14-16)13-15-9-11-17(12-10-15)23(25,26)22(2,3)4/h6-12,14,19H,5,13H2,1-4H3
InChIKeyROENZYBOXDNLJA-UHFFFAOYSA-N
MW422.90 g/mol
LogP6.08
Rot. Bonds7

About ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate

ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate (PubChem CID 22262034) has the molecular formula C23H25ClF2O3 and a molecular weight of 422.90 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate
PubChem CID22262034
Molecular FormulaC23H25ClF2O3
Molecular Weight422.90 g/mol
Exact Mass422.15
IUPAC Nameethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)C(C)(C)C)cc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H25ClF2O3/c1-5-29-21(28)19(20(27)16-7-6-8-18(24)14-16)13-15-9-11-17(12-10-15)23(25,26)22(2,3)4/h6-12,14,19H,5,13H2,1-4H3
InChIKeyROENZYBOXDNLJA-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 56.08
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-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate (CID 22262034) is ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate is CCOC(=O)C(Cc1ccc(C(F)(F)C(C)(C)C)cc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate?
The InChIKey is ROENZYBOXDNLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2O3/c1-5-29-21(28)19(20(27)16-7-6-8-18(24)14-16)13-15-9-11-17(12-10-15)23(25,26)22(2,3)4/h6-12,14,19H,5,13H2,1-4H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate?
ethyl 3-(3-chlorophenyl)-2-[[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate has a molecular weight of 422.90 g/mol, XLogP of 6.08, 7 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-(1,1-difluoro-2,2-dimethylpropyl)phenyl]methyl]-3-oxopropanoate is sourced from PubChem (CID 22262034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).