4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde

C24H25INO4P — CID 143796678

IUPAC4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1cc(OCCOPI)nc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C24H25INO4P/c1-16-13-23(28-11-12-30-31-25)26-18(3)24(16)22-6-4-5-20(17(22)2)15-29-21-9-7-19(14-27)8-10-21/h4-10,13-14,31H,11-12,15H2,1-3H3
InChIKeyWDHFKYRTZBUQML-UHFFFAOYSA-N
MW549.35 g/mol
LogP6.40
Rot. Bonds10

About 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde

4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 143796678) has the molecular formula C24H25INO4P and a molecular weight of 549.35 g/mol. Its IUPAC name is 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID143796678
Molecular FormulaC24H25INO4P
Molecular Weight549.35 g/mol
Exact Mass549.06
IUPAC Name4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1cc(OCCOPI)nc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C24H25INO4P/c1-16-13-23(28-11-12-30-31-25)26-18(3)24(16)22-6-4-5-20(17(22)2)15-29-21-9-7-19(14-27)8-10-21/h4-10,13-14,31H,11-12,15H2,1-3H3
InChIKeyWDHFKYRTZBUQML-UHFFFAOYSA-N
XLogP6.40
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.35
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143796630
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67972149
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
2-[[4-[[3-[6-(2-hydroxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544524
4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544366
2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 25270523
sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544486
4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544261
3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate
CID 143796696
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
CID 59544398

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde (CID 143796678) is 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde is Cc1cc(OCCOPI)nc(C)c1-c1cccc(COc2ccc(C=O)cc2)c1C.
What is the InChIKey of 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is WDHFKYRTZBUQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25INO4P/c1-16-13-23(28-11-12-30-31-25)26-18(3)24(16)22-6-4-5-20(17(22)2)15-29-21-9-7-19(14-27)8-10-21/h4-10,13-14,31H,11-12,15H2,1-3H3.
What are the key properties of 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde?
4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 549.35 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 143796678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).