4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid

C17H12ClF3O3 — CID 142405830

IUPAC4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CCC(C(=O)c1ccc(F)cc1)c1cc(F)cc(F)c1Cl
InChIInChI=1S/C17H12ClF3O3/c18-16-13(7-11(20)8-14(16)21)12(5-6-15(22)23)17(24)9-1-3-10(19)4-2-9/h1-4,7-8,12H,5-6H2,(H,22,23)
InChIKeyFDGHGKYAMMRNNQ-UHFFFAOYSA-N
MW356.73 g/mol
LogP4.59
Rot. Bonds6

About 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid

4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid (PubChem CID 142405830) has the molecular formula C17H12ClF3O3 and a molecular weight of 356.73 g/mol. Its IUPAC name is 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
PubChem CID142405830
Molecular FormulaC17H12ClF3O3
Molecular Weight356.73 g/mol
Exact Mass356.04
IUPAC Name4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CCC(C(=O)c1ccc(F)cc1)c1cc(F)cc(F)c1Cl
InChIInChI=1S/C17H12ClF3O3/c18-16-13(7-11(20)8-14(16)21)12(5-6-15(22)23)17(24)9-1-3-10(19)4-2-9/h1-4,7-8,12H,5-6H2,(H,22,23)
InChIKeyFDGHGKYAMMRNNQ-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate
CID 142405831
4-amino-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348060
4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
CID 160644590
4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348044
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 159914684
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
CID 82386520
5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 43117843
5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
CID 82124810
(5S)-5-amino-5-(2,4-difluorophenyl)pentanoic acid
CID 28931114

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid (CID 142405830) is 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid is O=C(O)CCC(C(=O)c1ccc(F)cc1)c1cc(F)cc(F)c1Cl.
What is the InChIKey of 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is FDGHGKYAMMRNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O3/c18-16-13(7-11(20)8-14(16)21)12(5-6-15(22)23)17(24)9-1-3-10(19)4-2-9/h1-4,7-8,12H,5-6H2,(H,22,23).
What are the key properties of 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 356.73 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 142405830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).