methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate

C17H15ClINO3 — CID 163468926

IUPACmethyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate
SMILESCOC(=O)CCC(C(=O)c1ccc(Cl)cn1)c1cccc(I)c1
InChIInChI=1S/C17H15ClINO3/c1-23-16(21)8-6-14(11-3-2-4-13(19)9-11)17(22)15-7-5-12(18)10-20-15/h2-5,7,9-10,14H,6,8H2,1H3
InChIKeyBUZIKCWZYGDMBQ-UHFFFAOYSA-N
MW443.67 g/mol
LogP4.26
Rot. Bonds6

About methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate

methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate (PubChem CID 163468926) has the molecular formula C17H15ClINO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate
PubChem CID163468926
Molecular FormulaC17H15ClINO3
Molecular Weight443.67 g/mol
Exact Mass442.98
IUPAC Namemethyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate
SMILESCOC(=O)CCC(C(=O)c1ccc(Cl)cn1)c1cccc(I)c1
InChIInChI=1S/C17H15ClINO3/c1-23-16(21)8-6-14(11-3-2-4-13(19)9-11)17(22)15-7-5-12(18)10-20-15/h2-5,7,9-10,14H,6,8H2,1H3
InChIKeyBUZIKCWZYGDMBQ-UHFFFAOYSA-N
XLogP4.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820649
methyl (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(5-chloro-2-pyridinyl)pentanoate
CID 129153597
methyl 2-(3-iodophenyl)hex-5-enoate
CID 171078337
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
methyl (4R)-4-(2-fluorophenyl)-5-oxo-5-pyridin-2-ylpentanoate
CID 102335069
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 2-(3-iodoanilino)acetate
CID 19829858
methyl 2-chloro-3-[(5-chloropyridine-2-carbonyl)amino]propanoate
CID 103492919
1-(5-chloro-2-pyridinyl)butane-1,2-dione
CID 177314463
methyl 5,5-diphenylpentanoate
CID 10923549

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate (CID 163468926) is methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate is COC(=O)CCC(C(=O)c1ccc(Cl)cn1)c1cccc(I)c1.
What is the InChIKey of methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate?
The InChIKey is BUZIKCWZYGDMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO3/c1-23-16(21)8-6-14(11-3-2-4-13(19)9-11)17(22)15-7-5-12(18)10-20-15/h2-5,7,9-10,14H,6,8H2,1H3.
What are the key properties of methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate?
methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate has a molecular weight of 443.67 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-2-pyridinyl)-4-(3-iodophenyl)-5-oxopentanoate is sourced from PubChem (CID 163468926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).