2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol

C31H25IO4 — CID 166808385

IUPAC2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc(C(c2cc(-c3ccc(O)cc3)ccc2O)C2C=CC(c3ccc(O)cc3)=C2)c1O
InChIInChI=1S/C31H25IO4/c1-18-14-24(32)17-28(31(18)36)30(23-3-2-21(15-23)19-4-9-25(33)10-5-19)27-16-22(8-13-29(27)35)20-6-11-26(34)12-7-20/h2-17,23,30,33-36H,1H3
InChIKeyMUJLQNBZORWYSU-UHFFFAOYSA-N
MW588.44 g/mol
LogP7.49
Rot. Bonds5

About 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol

2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol (PubChem CID 166808385) has the molecular formula C31H25IO4 and a molecular weight of 588.44 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol
PubChem CID166808385
Molecular FormulaC31H25IO4
Molecular Weight588.44 g/mol
Exact Mass588.08
IUPAC Name2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc(C(c2cc(-c3ccc(O)cc3)ccc2O)C2C=CC(c3ccc(O)cc3)=C2)c1O
InChIInChI=1S/C31H25IO4/c1-18-14-24(32)17-28(31(18)36)30(23-3-2-21(15-23)19-4-9-25(33)10-5-19)27-16-22(8-13-29(27)35)20-6-11-26(34)12-7-20/h2-17,23,30,33-36H,1H3
InChIKeyMUJLQNBZORWYSU-UHFFFAOYSA-N
XLogP7.49
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.44
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol?
The IUPAC name of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol (CID 166808385) is 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol.
What is the SMILES notation for 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol?
The canonical SMILES for 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol is Cc1cc(I)cc(C(c2cc(-c3ccc(O)cc3)ccc2O)C2C=CC(c3ccc(O)cc3)=C2)c1O.
What is the InChIKey of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol?
The InChIKey is MUJLQNBZORWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25IO4/c1-18-14-24(32)17-28(31(18)36)30(23-3-2-21(15-23)19-4-9-25(33)10-5-19)27-16-22(8-13-29(27)35)20-6-11-26(34)12-7-20/h2-17,23,30,33-36H,1H3.
What are the key properties of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol?
2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol has a molecular weight of 588.44 g/mol, XLogP of 7.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[3-(4-hydroxyphenyl)cyclopenta-2,4-dien-1-yl]methyl]-4-iodo-6-methylphenol is sourced from PubChem (CID 166808385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).