4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol

C33H29I3O5 — CID 126698717

IUPAC4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol
SMILESC=CCc1cc(Oc2cc(CC=C)c(O)c(Cc3cc(I)c(O)c(I)c3)c2)cc(Cc2cc(C)c(O)c(I)c2)c1O
InChIInChI=1S/C33H29I3O5/c1-4-6-21-14-25(16-23(31(21)38)9-19-8-18(3)30(37)27(34)11-19)41-26-15-22(7-5-2)32(39)24(17-26)10-20-12-28(35)33(40)29(36)13-20/h4-5,8,11-17,37-40H,1-2,6-7,9-10H2,3H3
InChIKeyLMFRUBLUIOVCAZ-UHFFFAOYSA-N
MW886.30 g/mol
LogP9.06
Rot. Bonds10

About 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol

4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol (PubChem CID 126698717) has the molecular formula C33H29I3O5 and a molecular weight of 886.30 g/mol. Its IUPAC name is 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol.

Molecular Properties

Compound Name4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol
PubChem CID126698717
Molecular FormulaC33H29I3O5
Molecular Weight886.30 g/mol
Exact Mass885.91
IUPAC Name4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol
SMILESC=CCc1cc(Oc2cc(CC=C)c(O)c(Cc3cc(I)c(O)c(I)c3)c2)cc(Cc2cc(C)c(O)c(I)c2)c1O
InChIInChI=1S/C33H29I3O5/c1-4-6-21-14-25(16-23(31(21)38)9-19-8-18(3)30(37)27(34)11-19)41-26-15-22(7-5-2)32(39)24(17-26)10-20-12-28(35)33(40)29(36)13-20/h4-5,8,11-17,37-40H,1-2,6-7,9-10H2,3H3
InChIKeyLMFRUBLUIOVCAZ-UHFFFAOYSA-N
XLogP9.06
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.30
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol?
The IUPAC name of 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol (CID 126698717) is 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol.
What is the SMILES notation for 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol?
The canonical SMILES for 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol is C=CCc1cc(Oc2cc(CC=C)c(O)c(Cc3cc(I)c(O)c(I)c3)c2)cc(Cc2cc(C)c(O)c(I)c2)c1O.
What is the InChIKey of 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol?
The InChIKey is LMFRUBLUIOVCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29I3O5/c1-4-6-21-14-25(16-23(31(21)38)9-19-8-18(3)30(37)27(34)11-19)41-26-15-22(7-5-2)32(39)24(17-26)10-20-12-28(35)33(40)29(36)13-20/h4-5,8,11-17,37-40H,1-2,6-7,9-10H2,3H3.
What are the key properties of 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol?
4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol has a molecular weight of 886.30 g/mol, XLogP of 9.06, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-5-[4-hydroxy-3-[(4-hydroxy-3,5-diiodophenyl)methyl]-5-prop-2-enylphenoxy]-3-prop-2-enylphenyl]methyl]-2-iodo-6-methylphenol is sourced from PubChem (CID 126698717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).