[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate

C19H22I2NO8P — CID 57382618

IUPAC[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
SMILESCOC(=O)CN.COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O
InChIInChI=1S/C16H15I2O6P.C3H7NO2/c1-22-14-6-5-10(9-15(14)24-25(19,20)21)3-4-11-7-12(17)16(23-2)13(18)8-11;1-6-3(5)2-4/h3-9H,1-2H3,(H2,19,20,21);2,4H2,1H3/b4-3-;
InChIKeyOYGIRFQODMPNIA-LNKPDPKZSA-N
MW677.17 g/mol
LogP3.67
Rot. Bonds7

About [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate

[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate (PubChem CID 57382618) has the molecular formula C19H22I2NO8P and a molecular weight of 677.17 g/mol. Its IUPAC name is [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate.

Molecular Properties

Compound Name[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
PubChem CID57382618
Molecular FormulaC19H22I2NO8P
Molecular Weight677.17 g/mol
Exact Mass676.92
IUPAC Name[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
SMILESCOC(=O)CN.COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O
InChIInChI=1S/C16H15I2O6P.C3H7NO2/c1-22-14-6-5-10(9-15(14)24-25(19,20)21)3-4-11-7-12(17)16(23-2)13(18)8-11;1-6-3(5)2-4/h3-9H,1-2H3,(H2,19,20,21);2,4H2,1H3/b4-3-;
InChIKeyOYGIRFQODMPNIA-LNKPDPKZSA-N
XLogP3.67
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.17
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
dibenzyl [5-[(Z)-2-(3-iodo-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] phosphate
CID 57381722
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
methyl 2-[2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-2-oxoethoxy]acetate
CID 20742908
2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521859
2-amino-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521879
bis(2-amino-3-(1H-imidazol-3-ium-5-yl)propanoic acid);bis([5-[(Z)-2-[4-(hydroxymethyl)-3,5-dimethoxyphenyl]ethenyl]-2-methoxyphenyl] dihydrogen phosphate)
CID 157109702
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 5467055

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate?
The IUPAC name of [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate (CID 57382618) is [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate.
What is the SMILES notation for [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate?
The canonical SMILES for [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate is COC(=O)CN.COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O.
What is the InChIKey of [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate?
The InChIKey is OYGIRFQODMPNIA-LNKPDPKZSA-N. The full InChI is InChI=1S/C16H15I2O6P.C3H7NO2/c1-22-14-6-5-10(9-15(14)24-25(19,20)21)3-4-11-7-12(17)16(23-2)13(18)8-11;1-6-3(5)2-4/h3-9H,1-2H3,(H2,19,20,21);2,4H2,1H3/b4-3-;.
What are the key properties of [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate?
[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate has a molecular weight of 677.17 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate is sourced from PubChem (CID 57382618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).