4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol

C32H30O5 — CID 57028938

IUPAC4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol
SMILESC=CCc1cc(Cc2cc(Oc3cc(CC=C)c(O)c(Cc4ccc(O)cc4)c3)ccc2O)ccc1O
InChIInChI=1S/C32H30O5/c1-3-5-23-16-22(9-13-30(23)34)17-25-19-28(12-14-31(25)35)37-29-18-24(6-4-2)32(36)26(20-29)15-21-7-10-27(33)11-8-21/h3-4,7-14,16,18-20,33-36H,1-2,5-6,15,17H2
InChIKeyAHWGEXNJBPWHSK-UHFFFAOYSA-N
MW494.59 g/mol
LogP6.94
Rot. Bonds10

About 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol

4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol (PubChem CID 57028938) has the molecular formula C32H30O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol
PubChem CID57028938
Molecular FormulaC32H30O5
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol
SMILESC=CCc1cc(Cc2cc(Oc3cc(CC=C)c(O)c(Cc4ccc(O)cc4)c3)ccc2O)ccc1O
InChIInChI=1S/C32H30O5/c1-3-5-23-16-22(9-13-30(23)34)17-25-19-28(12-14-31(25)35)37-29-18-24(6-4-2)32(36)26(20-29)15-21-7-10-27(33)11-8-21/h3-4,7-14,16,18-20,33-36H,1-2,5-6,15,17H2
InChIKeyAHWGEXNJBPWHSK-UHFFFAOYSA-N
XLogP6.94
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol?
The IUPAC name of 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol (CID 57028938) is 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol?
The canonical SMILES for 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol is C=CCc1cc(Cc2cc(Oc3cc(CC=C)c(O)c(Cc4ccc(O)cc4)c3)ccc2O)ccc1O.
What is the InChIKey of 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol?
The InChIKey is AHWGEXNJBPWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O5/c1-3-5-23-16-22(9-13-30(23)34)17-25-19-28(12-14-31(25)35)37-29-18-24(6-4-2)32(36)26(20-29)15-21-7-10-27(33)11-8-21/h3-4,7-14,16,18-20,33-36H,1-2,5-6,15,17H2.
What are the key properties of 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol?
4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol has a molecular weight of 494.59 g/mol, XLogP of 6.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-[(4-hydroxy-3-prop-2-enylphenyl)methyl]phenoxy]-2-[(4-hydroxyphenyl)methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 57028938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).