methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate

C39H48I2O11 — CID 90684900

IUPACmethyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)/C=C/c1cc(C[C@H](C)C(=O)OC)ccc1OC.COC(=O)[C@@H](C)Cc1ccc(O)c(I)c1.COC(=O)[C@@H](C)Cc1ccc(OC)c(I)c1
InChIInChI=1S/C16H20O5.C12H15IO3.C11H13IO3/c1-11(16(18)21-4)9-12-5-7-14(19-2)13(10-12)6-8-15(17)20-3;1-8(12(14)16-3)6-9-4-5-11(15-2)10(13)7-9;1-7(11(14)15-2)5-8-3-4-10(13)9(12)6-8/h5-8,10-11H,9H2,1-4H3;4-5,7-8H,6H2,1-3H3;3-4,6-7,13H,5H2,1-2H3/b8-6+;;/t11-;8-;7-/m000/s1
InChIKeyTZKHPJNUHSYPPA-YOEDFPNASA-N
MW946.61 g/mol
LogP7.23
Rot. Bonds13

About methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate

methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate (PubChem CID 90684900) has the molecular formula C39H48I2O11 and a molecular weight of 946.61 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
PubChem CID90684900
Molecular FormulaC39H48I2O11
Molecular Weight946.61 g/mol
Exact Mass946.13
IUPAC Namemethyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)/C=C/c1cc(C[C@H](C)C(=O)OC)ccc1OC.COC(=O)[C@@H](C)Cc1ccc(O)c(I)c1.COC(=O)[C@@H](C)Cc1ccc(OC)c(I)c1
InChIInChI=1S/C16H20O5.C12H15IO3.C11H13IO3/c1-11(16(18)21-4)9-12-5-7-14(19-2)13(10-12)6-8-15(17)20-3;1-8(12(14)16-3)6-9-4-5-11(15-2)10(13)7-9;1-7(11(14)15-2)5-8-3-4-10(13)9(12)6-8/h5-8,10-11H,9H2,1-4H3;4-5,7-8H,6H2,1-3H3;3-4,6-7,13H,5H2,1-2H3/b8-6+;;/t11-;8-;7-/m000/s1
InChIKeyTZKHPJNUHSYPPA-YOEDFPNASA-N
XLogP7.23
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.61
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
2-iodo-1-methoxy-4-(2-methylpropyl)benzene
CID 153170033
3-(3-iodo-4-methoxyphenyl)-2-methylpropanal
CID 91884316
(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
CID 88900836
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 2666320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate (CID 90684900) is methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate is COC(=O)/C=C/c1cc(C[C@H](C)C(=O)OC)ccc1OC.COC(=O)[C@@H](C)Cc1ccc(O)c(I)c1.COC(=O)[C@@H](C)Cc1ccc(OC)c(I)c1.
What is the InChIKey of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
The InChIKey is TZKHPJNUHSYPPA-YOEDFPNASA-N. The full InChI is InChI=1S/C16H20O5.C12H15IO3.C11H13IO3/c1-11(16(18)21-4)9-12-5-7-14(19-2)13(10-12)6-8-15(17)20-3;1-8(12(14)16-3)6-9-4-5-11(15-2)10(13)7-9;1-7(11(14)15-2)5-8-3-4-10(13)9(12)6-8/h5-8,10-11H,9H2,1-4H3;4-5,7-8H,6H2,1-3H3;3-4,6-7,13H,5H2,1-2H3/b8-6+;;/t11-;8-;7-/m000/s1.
What are the key properties of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate has a molecular weight of 946.61 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 90684900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).