ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate

C19H17IO4 — CID 102313107

IUPACethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate
SMILESCCOC(=O)C(=O)[C@@H](CC(=O)c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C19H17IO4/c1-2-24-19(23)18(22)16(13-6-4-3-5-7-13)12-17(21)14-8-10-15(20)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m0/s1
InChIKeyNKLCHCSFJLZHHY-INIZCTEOSA-N
MW436.25 g/mol
LogP3.78
Rot. Bonds7

About ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate

ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate (PubChem CID 102313107) has the molecular formula C19H17IO4 and a molecular weight of 436.25 g/mol. Its IUPAC name is ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate
PubChem CID102313107
Molecular FormulaC19H17IO4
Molecular Weight436.25 g/mol
Exact Mass436.02
IUPAC Nameethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate
SMILESCCOC(=O)C(=O)[C@@H](CC(=O)c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C19H17IO4/c1-2-24-19(23)18(22)16(13-6-4-3-5-7-13)12-17(21)14-8-10-15(20)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m0/s1
InChIKeyNKLCHCSFJLZHHY-INIZCTEOSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
ethyl 2-imino-2-(4-iodophenyl)acetate
CID 146651641
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
3-iodo-1-phenylpentan-1-one
CID 22934254
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate?
The IUPAC name of ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate (CID 102313107) is ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate.
What is the SMILES notation for ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate?
The canonical SMILES for ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate is CCOC(=O)C(=O)[C@@H](CC(=O)c1ccc(I)cc1)c1ccccc1.
What is the InChIKey of ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate?
The InChIKey is NKLCHCSFJLZHHY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17IO4/c1-2-24-19(23)18(22)16(13-6-4-3-5-7-13)12-17(21)14-8-10-15(20)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate?
ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate has a molecular weight of 436.25 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate is sourced from PubChem (CID 102313107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).