[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium

C18H15IO6Pr2 — CID 59113951

IUPAC[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium
SMILESCOc1cc(C#Cc2cc(OC)c(O)cc2OC(=O)CI)ccc1O.[Pr].[Pr]
InChIInChI=1S/C18H15IO6.2Pr/c1-23-16-7-11(4-6-13(16)20)3-5-12-8-17(24-2)14(21)9-15(12)25-18(22)10-19;;/h4,6-9,20-21H,10H2,1-2H3;;
InChIKeyZVHTYBBHXLARTD-UHFFFAOYSA-N
MW736.03 g/mol
LogP2.86
Rot. Bonds4

About [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium

[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium (PubChem CID 59113951) has the molecular formula C18H15IO6Pr2 and a molecular weight of 736.03 g/mol. Its IUPAC name is [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium.

Molecular Properties

Compound Name[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium
PubChem CID59113951
Molecular FormulaC18H15IO6Pr2
Molecular Weight736.03 g/mol
Exact Mass735.81
IUPAC Name[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium
SMILESCOc1cc(C#Cc2cc(OC)c(O)cc2OC(=O)CI)ccc1O.[Pr].[Pr]
InChIInChI=1S/C18H15IO6.2Pr/c1-23-16-7-11(4-6-13(16)20)3-5-12-8-17(24-2)14(21)9-15(12)25-18(22)10-19;;/h4,6-9,20-21H,10H2,1-2H3;;
InChIKeyZVHTYBBHXLARTD-UHFFFAOYSA-N
XLogP2.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.03
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
2-[2-(3-hydroxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propoxyphenol
CID 22970791
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
4-(iodomethyl)-2-methoxyphenol
CID 15255516
acetic acid;2-methoxybenzene-1,4-diol
CID 70568459
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium?
The IUPAC name of [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium (CID 59113951) is [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium.
What is the SMILES notation for [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium?
The canonical SMILES for [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium is COc1cc(C#Cc2cc(OC)c(O)cc2OC(=O)CI)ccc1O.[Pr].[Pr].
What is the InChIKey of [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium?
The InChIKey is ZVHTYBBHXLARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO6.2Pr/c1-23-16-7-11(4-6-13(16)20)3-5-12-8-17(24-2)14(21)9-15(12)25-18(22)10-19;;/h4,6-9,20-21H,10H2,1-2H3;;.
What are the key properties of [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium?
[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium has a molecular weight of 736.03 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium is sourced from PubChem (CID 59113951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).