ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate

C19H16ClF3O3 — CID 142405831

IUPACethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cc(F)cc(F)c1Cl
InChIInChI=1S/C19H16ClF3O3/c1-2-26-17(24)8-7-14(15-9-13(22)10-16(23)18(15)20)19(25)11-3-5-12(21)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyZZGGGLDZCLQWNU-UHFFFAOYSA-N
MW384.78 g/mol
LogP5.07
Rot. Bonds7

About ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate

ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 142405831) has the molecular formula C19H16ClF3O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate
PubChem CID142405831
Molecular FormulaC19H16ClF3O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Nameethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cc(F)cc(F)c1Cl
InChIInChI=1S/C19H16ClF3O3/c1-2-26-17(24)8-7-14(15-9-13(22)10-16(23)18(15)20)19(25)11-3-5-12(21)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyZZGGGLDZCLQWNU-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 142405830
4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
CID 160644590
ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
CID 18671703
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 4-(3-methoxy-5-methylphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoate
CID 163821752
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636356
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate (CID 142405831) is ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate is CCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cc(F)cc(F)c1Cl.
What is the InChIKey of ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is ZZGGGLDZCLQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O3/c1-2-26-17(24)8-7-14(15-9-13(22)10-16(23)18(15)20)19(25)11-3-5-12(21)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate?
ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 384.78 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 142405831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).