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

C29H30O3 — CID 70985813

IUPAC4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)C2C=CC(O)=CC2)cc1
InChIInChI=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
InChIKeyNIPNBQZYWUHOHN-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.75
Rot. Bonds5

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 Name4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
PubChem CID70985813
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name4-[2-[4-[1-(4-hydroxycyclohexa-2,4-dien-1-yl)-1-(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)C2C=CC(O)=CC2)cc1
InChIInChI=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
InChIKeyNIPNBQZYWUHOHN-UHFFFAOYSA-N
XLogP6.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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).