3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol

C33H36O4 — CID 134510323

IUPAC3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol
SMILESCOC(CCc1cc(O)ccc1-c1ccc(C)cc1)(CCc1cc(O)ccc1-c1ccc(C)cc1)OC
InChIInChI=1S/C33H36O4/c1-23-5-9-25(10-6-23)31-15-13-29(34)21-27(31)17-19-33(36-3,37-4)20-18-28-22-30(35)14-16-32(28)26-11-7-24(2)8-12-26/h5-16,21-22,34-35H,17-20H2,1-4H3
InChIKeyRCDGJFOSFNUQGS-UHFFFAOYSA-N
MW496.65 g/mol
LogP7.60
Rot. Bonds10

About 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol

3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol (PubChem CID 134510323) has the molecular formula C33H36O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol.

Molecular Properties

Compound Name3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol
PubChem CID134510323
Molecular FormulaC33H36O4
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol
SMILESCOC(CCc1cc(O)ccc1-c1ccc(C)cc1)(CCc1cc(O)ccc1-c1ccc(C)cc1)OC
InChIInChI=1S/C33H36O4/c1-23-5-9-25(10-6-23)31-15-13-29(34)21-27(31)17-19-33(36-3,37-4)20-18-28-22-30(35)14-16-32(28)26-11-7-24(2)8-12-26/h5-16,21-22,34-35H,17-20H2,1-4H3
InChIKeyRCDGJFOSFNUQGS-UHFFFAOYSA-N
XLogP7.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol?
The IUPAC name of 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol (CID 134510323) is 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol.
What is the SMILES notation for 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol?
The canonical SMILES for 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol is COC(CCc1cc(O)ccc1-c1ccc(C)cc1)(CCc1cc(O)ccc1-c1ccc(C)cc1)OC.
What is the InChIKey of 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol?
The InChIKey is RCDGJFOSFNUQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O4/c1-23-5-9-25(10-6-23)31-15-13-29(34)21-27(31)17-19-33(36-3,37-4)20-18-28-22-30(35)14-16-32(28)26-11-7-24(2)8-12-26/h5-16,21-22,34-35H,17-20H2,1-4H3.
What are the key properties of 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol?
3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol has a molecular weight of 496.65 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol is sourced from PubChem (CID 134510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).