(2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one

C21H20INO4 — CID 46834942

IUPAC(2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one
SMILESCOc1cc(I)c(CC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)cc1OC
InChIInChI=1S/C21H20INO4/c1-26-19-10-15(17(22)13-20(19)27-2)11-21(25)23-9-8-16(24)12-18(23)14-6-4-3-5-7-14/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyUPSMJUPPYQZRPY-SFHVURJKSA-N
MW477.30 g/mol
LogP3.91
Rot. Bonds5

About (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one

(2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one (PubChem CID 46834942) has the molecular formula C21H20INO4 and a molecular weight of 477.30 g/mol. Its IUPAC name is (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name(2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one
PubChem CID46834942
Molecular FormulaC21H20INO4
Molecular Weight477.30 g/mol
Exact Mass477.04
IUPAC Name(2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one
SMILESCOc1cc(I)c(CC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)cc1OC
InChIInChI=1S/C21H20INO4/c1-26-19-10-15(17(22)13-20(19)27-2)11-21(25)23-9-8-16(24)12-18(23)14-6-4-3-5-7-14/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyUPSMJUPPYQZRPY-SFHVURJKSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one?
The IUPAC name of (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one (CID 46834942) is (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one.
What is the SMILES notation for (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one?
The canonical SMILES for (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one is COc1cc(I)c(CC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)cc1OC.
What is the InChIKey of (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one?
The InChIKey is UPSMJUPPYQZRPY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20INO4/c1-26-19-10-15(17(22)13-20(19)27-2)11-21(25)23-9-8-16(24)12-18(23)14-6-4-3-5-7-14/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one?
(2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one has a molecular weight of 477.30 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-iodo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one is sourced from PubChem (CID 46834942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).