4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one

C22H18ClFINO — CID 58431510

IUPAC4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one
SMILESO=C(CCCc1cccc(Cl)c1)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C22H18ClFINO/c23-18-5-1-3-15(11-18)4-2-6-22(27)20-9-10-26-14-17(20)12-16-7-8-19(25)13-21(16)24/h1,3,5,7-11,13-14H,2,4,6,12H2
InChIKeyRRZYHBCTJRUKRD-UHFFFAOYSA-N
MW493.75 g/mol
LogP6.28
Rot. Bonds7

About 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one

4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one (PubChem CID 58431510) has the molecular formula C22H18ClFINO and a molecular weight of 493.75 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one
PubChem CID58431510
Molecular FormulaC22H18ClFINO
Molecular Weight493.75 g/mol
Exact Mass493.01
IUPAC Name4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one
SMILESO=C(CCCc1cccc(Cl)c1)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C22H18ClFINO/c23-18-5-1-3-15(11-18)4-2-6-22(27)20-9-10-26-14-17(20)12-16-7-8-19(25)13-21(16)24/h1,3,5,7-11,13-14H,2,4,6,12H2
InChIKeyRRZYHBCTJRUKRD-UHFFFAOYSA-N
XLogP6.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.75
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one?
The IUPAC name of 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one (CID 58431510) is 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one.
What is the SMILES notation for 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one?
The canonical SMILES for 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one is O=C(CCCc1cccc(Cl)c1)c1ccncc1Cc1ccc(I)cc1F.
What is the InChIKey of 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one?
The InChIKey is RRZYHBCTJRUKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFINO/c23-18-5-1-3-15(11-18)4-2-6-22(27)20-9-10-26-14-17(20)12-16-7-8-19(25)13-21(16)24/h1,3,5,7-11,13-14H,2,4,6,12H2.
What are the key properties of 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one?
4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one has a molecular weight of 493.75 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one is sourced from PubChem (CID 58431510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).