4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol

C18H19IO5 — CID 118421918

IUPAC4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
SMILESCOc1cc(/C=C\c2cc(CO)c(O)cc2I)cc(CO)c1CO
InChIInChI=1S/C18H19IO5/c1-24-18-5-11(4-13(8-20)15(18)10-22)2-3-12-6-14(9-21)17(23)7-16(12)19/h2-7,20-23H,8-10H2,1H3/b3-2-
InChIKeyDLNOXFBXXMLWFQ-IHWYPQMZSA-N
MW442.25 g/mol
LogP2.65
Rot. Bonds6

About 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol

4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol (PubChem CID 118421918) has the molecular formula C18H19IO5 and a molecular weight of 442.25 g/mol. Its IUPAC name is 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol.

Molecular Properties

Compound Name4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
PubChem CID118421918
Molecular FormulaC18H19IO5
Molecular Weight442.25 g/mol
Exact Mass442.03
IUPAC Name4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
SMILESCOc1cc(/C=C\c2cc(CO)c(O)cc2I)cc(CO)c1CO
InChIInChI=1S/C18H19IO5/c1-24-18-5-11(4-13(8-20)15(18)10-22)2-3-12-6-14(9-21)17(23)7-16(12)19/h2-7,20-23H,8-10H2,1H3/b3-2-
InChIKeyDLNOXFBXXMLWFQ-IHWYPQMZSA-N
XLogP2.65
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
CID 89014921
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
2-(hydroxymethyl)-4-[2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]phenol
CID 123931349
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
3-[(Z)-2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]-2,6-dimethoxyphenol
CID 89269608

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol?
The IUPAC name of 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol (CID 118421918) is 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol.
What is the SMILES notation for 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol?
The canonical SMILES for 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol is COc1cc(/C=C\c2cc(CO)c(O)cc2I)cc(CO)c1CO.
What is the InChIKey of 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol?
The InChIKey is DLNOXFBXXMLWFQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H19IO5/c1-24-18-5-11(4-13(8-20)15(18)10-22)2-3-12-6-14(9-21)17(23)7-16(12)19/h2-7,20-23H,8-10H2,1H3/b3-2-.
What are the key properties of 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol?
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol has a molecular weight of 442.25 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol is sourced from PubChem (CID 118421918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).