4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide

C21H24INO5 — CID 143092217

IUPAC4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)CI)c1
InChIInChI=1S/C21H24INO5/c1-14(13-26-4)27-18-9-16(20(24)12-22)10-19(11-18)28-17-7-5-15(6-8-17)21(25)23(2)3/h5-11,14H,12-13H2,1-4H3
InChIKeyHVXXDCKRVJTSMR-UHFFFAOYSA-N
MW497.33 g/mol
LogP4.21
Rot. Bonds9

About 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide

4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide (PubChem CID 143092217) has the molecular formula C21H24INO5 and a molecular weight of 497.33 g/mol. Its IUPAC name is 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide
PubChem CID143092217
Molecular FormulaC21H24INO5
Molecular Weight497.33 g/mol
Exact Mass497.07
IUPAC Name4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)CI)c1
InChIInChI=1S/C21H24INO5/c1-14(13-26-4)27-18-9-16(20(24)12-22)10-19(11-18)28-17-7-5-15(6-8-17)21(25)23(2)3/h5-11,14H,12-13H2,1-4H3
InChIKeyHVXXDCKRVJTSMR-UHFFFAOYSA-N
XLogP4.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-methoxypropan-2-yloxy)-5-(2-methylbutan-2-yl)phenoxy]-N,N-dimethylbenzamide
CID 143092273
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide
CID 15949492
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[4-(dimethylsulfamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69187173
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59346898
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11503365

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide (CID 143092217) is 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide is COCC(C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)CI)c1.
What is the InChIKey of 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide?
The InChIKey is HVXXDCKRVJTSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO5/c1-14(13-26-4)27-18-9-16(20(24)12-22)10-19(11-18)28-17-7-5-15(6-8-17)21(25)23(2)3/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide?
4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide has a molecular weight of 497.33 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 143092217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).