methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride

C16H15ClI3NO4 — CID 86742825

IUPACmethyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride
SMILESCOC(=O)[C@](I)(Cc1ccc(Oc2ccc(O)cc2)cc1)N(I)I.Cl
InChIInChI=1S/C16H14I3NO4.ClH/c1-23-15(22)16(17,20(18)19)10-11-2-6-13(7-3-11)24-14-8-4-12(21)5-9-14;/h2-9,21H,10H2,1H3;1H/t16-;/m0./s1
InChIKeyMQFZCGQXTUVNGD-NTISSMGPSA-N
MW701.46 g/mol
LogP5.46
Rot. Bonds6

About methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride

methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride (PubChem CID 86742825) has the molecular formula C16H15ClI3NO4 and a molecular weight of 701.46 g/mol. Its IUPAC name is methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride
PubChem CID86742825
Molecular FormulaC16H15ClI3NO4
Molecular Weight701.46 g/mol
Exact Mass700.78
IUPAC Namemethyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride
SMILESCOC(=O)[C@](I)(Cc1ccc(Oc2ccc(O)cc2)cc1)N(I)I.Cl
InChIInChI=1S/C16H14I3NO4.ClH/c1-23-15(22)16(17,20(18)19)10-11-2-6-13(7-3-11)24-14-8-4-12(21)5-9-14;/h2-9,21H,10H2,1H3;1H/t16-;/m0./s1
InChIKeyMQFZCGQXTUVNGD-NTISSMGPSA-N
XLogP5.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
CID 102312983
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
CID 22833547
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
(4-hydroxyphenyl)-[4-[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]benzoyl]phenyl]methanone
CID 140957067
4-[4-[2-(methylamino)ethyl]phenoxy]phenol
CID 11514269
methyl 3-(4-ethoxyphenyl)-2-methyl-2-(methylamino)propanoate;yttrium
CID 147443623
ethyl (2S)-2-[[1-(4-hydroxyphenoxy)-1,2-diiodo-2-oxoethyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 123789102
dimethyl 2-buta-2,3-dienyl-2-[(4-hydroxyphenyl)methyl]propanedioate
CID 72792522
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride (CID 86742825) is methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride is COC(=O)[C@](I)(Cc1ccc(Oc2ccc(O)cc2)cc1)N(I)I.Cl.
What is the InChIKey of methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride?
The InChIKey is MQFZCGQXTUVNGD-NTISSMGPSA-N. The full InChI is InChI=1S/C16H14I3NO4.ClH/c1-23-15(22)16(17,20(18)19)10-11-2-6-13(7-3-11)24-14-8-4-12(21)5-9-14;/h2-9,21H,10H2,1H3;1H/t16-;/m0./s1.
What are the key properties of methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride?
methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride has a molecular weight of 701.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride is sourced from PubChem (CID 86742825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).