4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol

C29H30O3 — CID 70985813

About 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol

4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol (PubChem CID 70985813) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol.

Molecular Properties

• Compound Name: 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
• PubChem CID: 70985813
• Molecular Formula: C29H30O3
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.22
• IUPAC Name: 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
• SMILES: CC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)C2C=CC(O)=CC2)cc1
• InChI: InChI=1S/C29H30O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-12,14-19,24,30-32H,13H2,1-3H3
• InChIKey: NIPNBQZYWUHOHN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol?

The IUPAC name of 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol (CID 70985813) is 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol.

What is the SMILES notation for 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol?

The canonical SMILES for 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)C2C=CC(O)=CC2)cc1.

What is the InChIKey of 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol?

The InChIKey is NIPNBQZYWUHOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-12,14-19,24,30-32H,13H2,1-3H3.

What are the key properties of 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol?

4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol has a molecular weight of 426.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 70985813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).