4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

C21H24INO6 — CID 163739369

IUPAC4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OCC(CN(C)I)OC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H24INO6/c1-23(22)13-19(29-21(26)12-11-20(24)25)14-28-18-9-5-16(6-10-18)15-3-7-17(27-2)8-4-15/h3-10,19H,11-14H2,1-2H3,(H,24,25)
InChIKeyLGKUZSFFBGVHRT-UHFFFAOYSA-N
MW513.33 g/mol
LogP3.80
Rot. Bonds11

About 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 163739369) has the molecular formula C21H24INO6 and a molecular weight of 513.33 g/mol. Its IUPAC name is 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID163739369
Molecular FormulaC21H24INO6
Molecular Weight513.33 g/mol
Exact Mass513.06
IUPAC Name4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OCC(CN(C)I)OC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H24INO6/c1-23(22)13-19(29-21(26)12-11-20(24)25)14-28-18-9-5-16(6-10-18)15-3-7-17(27-2)8-4-15/h3-10,19H,11-14H2,1-2H3,(H,24,25)
InChIKeyLGKUZSFFBGVHRT-UHFFFAOYSA-N
XLogP3.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 158350965
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
CID 158658330
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 161329068
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
CID 3070709
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305

Frequently Asked Questions

What is the IUPAC name of 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 163739369) is 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is COc1ccc(-c2ccc(OCC(CN(C)I)OC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is LGKUZSFFBGVHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO6/c1-23(22)13-19(29-21(26)12-11-20(24)25)14-28-18-9-5-16(6-10-18)15-3-7-17(27-2)8-4-15/h3-10,19H,11-14H2,1-2H3,(H,24,25).
What are the key properties of 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 513.33 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 163739369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).